Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105447/Gau-32523.inp" -scrdir="/home/scan-user-1/run/105447/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773840.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- JN_BCl2Brdimer_opt_631Gpp ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.50014 B 0. 0. 2.12816 Br 1.47518 0. -1.91249 Br -1.47518 0. -1.91249 Cl 1.62252 0. 3.14862 Cl -1.62252 0. 3.14862 Cl 0. -1.53672 0.54945 Cl 0. 1.53672 0.54945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0423 estimate D2E/DX2 ! ! R2 R(1,4) 2.0423 estimate D2E/DX2 ! ! R3 R(1,7) 1.861 estimate D2E/DX2 ! ! R4 R(1,8) 1.861 estimate D2E/DX2 ! ! R5 R(2,5) 1.9167 estimate D2E/DX2 ! ! R6 R(2,6) 1.9167 estimate D2E/DX2 ! ! R7 R(2,7) 2.2031 estimate D2E/DX2 ! ! R8 R(2,8) 2.2031 estimate D2E/DX2 ! ! A1 A(3,1,4) 92.4931 estimate D2E/DX2 ! ! A2 A(3,1,7) 112.9571 estimate D2E/DX2 ! ! A3 A(3,1,8) 112.9571 estimate D2E/DX2 ! ! A4 A(4,1,7) 112.9571 estimate D2E/DX2 ! ! A5 A(4,1,8) 112.9571 estimate D2E/DX2 ! ! A6 A(7,1,8) 111.3334 estimate D2E/DX2 ! ! A7 A(5,2,6) 115.6654 estimate D2E/DX2 ! ! A8 A(5,2,7) 112.4265 estimate D2E/DX2 ! ! A9 A(5,2,8) 112.4265 estimate D2E/DX2 ! ! A10 A(6,2,7) 112.4265 estimate D2E/DX2 ! ! A11 A(6,2,8) 112.4265 estimate D2E/DX2 ! ! A12 A(7,2,8) 88.4556 estimate D2E/DX2 ! ! A13 A(1,7,2) 80.1055 estimate D2E/DX2 ! ! A14 A(1,8,2) 80.1055 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 128.3298 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -128.3298 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -128.3298 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 128.3298 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -113.6867 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 113.6867 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 113.6867 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -113.6867 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.500143 2 5 0 0.000000 0.000000 2.128162 3 35 0 1.475183 0.000000 -1.912493 4 35 0 -1.475183 0.000000 -1.912493 5 17 0 1.622517 0.000000 3.148623 6 17 0 -1.622517 0.000000 3.148623 7 17 0 0.000000 -1.536724 0.549449 8 17 0 0.000000 1.536724 0.549449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.628305 0.000000 3 Br 2.042278 4.301518 0.000000 4 Br 2.042278 4.301518 2.950366 0.000000 5 Cl 3.993251 1.916742 5.063260 5.933855 0.000000 6 Cl 3.993251 1.916742 5.933855 5.063260 3.245035 7 Cl 1.860958 2.203147 3.255586 3.255586 3.427796 8 Cl 1.860958 2.203147 3.255586 3.255586 3.427796 6 7 8 6 Cl 0.000000 7 Cl 3.427796 0.000000 8 Cl 3.427796 3.073448 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.500143 2 5 0 0.000000 0.000000 2.128162 3 35 0 0.000000 1.475183 -1.912493 4 35 0 0.000000 -1.475183 -1.912493 5 17 0 0.000000 1.622517 3.148623 6 17 0 0.000000 -1.622517 3.148623 7 17 0 1.536724 0.000000 0.549449 8 17 0 -1.536724 0.000000 0.549449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7295224 0.3352332 0.2702592 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 5 No pseudopotential on this center. 2 5 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 598.0249963761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 639 LenP2D= 3582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 1.00D-02 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.92091032 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62068-101.62067-101.57503-101.57501 -9.55456 Alpha occ. eigenvalues -- -9.55454 -9.50607 -9.50602 -7.31335 -7.31335 Alpha occ. eigenvalues -- -7.31266 -7.31266 -7.30669 -7.30668 -7.26814 Alpha occ. eigenvalues -- -7.26813 -7.26031 -7.26030 -7.25969 -7.25967 Alpha occ. eigenvalues -- -6.99375 -6.91280 -0.95200 -0.91019 -0.87580 Alpha occ. eigenvalues -- -0.85443 -0.78655 -0.73637 -0.57279 -0.56505 Alpha occ. eigenvalues -- -0.50462 -0.47683 -0.47226 -0.44446 -0.43076 Alpha occ. eigenvalues -- -0.41059 -0.40919 -0.37393 -0.37222 -0.36000 Alpha occ. eigenvalues -- -0.35163 -0.33479 -0.31529 -0.30356 -0.27662 Alpha occ. eigenvalues -- -0.24330 Alpha virt. eigenvalues -- -0.13653 -0.08224 -0.02062 -0.00937 -0.00827 Alpha virt. eigenvalues -- 0.01592 0.02541 0.04132 0.26678 0.30076 Alpha virt. eigenvalues -- 0.32162 0.33090 0.34712 0.35906 0.36798 Alpha virt. eigenvalues -- 0.37476 0.37969 0.39010 0.39199 0.39211 Alpha virt. eigenvalues -- 0.40974 0.43267 0.43497 0.45583 0.47081 Alpha virt. eigenvalues -- 0.47165 0.48618 0.48995 0.50073 0.53515 Alpha virt. eigenvalues -- 0.53948 0.56524 0.56885 0.59134 0.60353 Alpha virt. eigenvalues -- 0.60885 0.69690 0.72197 0.73188 0.73251 Alpha virt. eigenvalues -- 0.78650 0.80233 0.80973 0.82643 0.82685 Alpha virt. eigenvalues -- 0.82863 0.83093 0.84560 0.86158 0.90017 Alpha virt. eigenvalues -- 0.92723 0.94001 0.94995 0.98891 1.00603 Alpha virt. eigenvalues -- 1.03646 1.07691 1.23501 1.29079 1.31395 Alpha virt. eigenvalues -- 1.32062 1.34705 1.44265 1.47124 1.60626 Alpha virt. eigenvalues -- 1.63798 1.68525 1.72564 18.84739 19.21224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 4.258544 -0.015103 0.370864 0.370864 -0.002441 -0.002441 2 B -0.015103 3.960366 -0.001343 -0.001343 0.325151 0.325151 3 Br 0.370864 -0.001343 7.019268 -0.191939 0.000266 -0.000051 4 Br 0.370864 -0.001343 -0.191939 7.019268 -0.000051 0.000266 5 Cl -0.002441 0.325151 0.000266 -0.000051 16.829765 -0.053303 6 Cl -0.002441 0.325151 -0.000051 0.000266 -0.053303 16.829765 7 Cl 0.139523 0.161227 -0.060338 -0.060338 -0.032876 -0.032876 8 Cl 0.139523 0.161227 -0.060338 -0.060338 -0.032876 -0.032876 7 8 1 B 0.139523 0.139523 2 B 0.161227 0.161227 3 Br -0.060338 -0.060338 4 Br -0.060338 -0.060338 5 Cl -0.032876 -0.032876 6 Cl -0.032876 -0.032876 7 Cl 16.783360 -0.095040 8 Cl -0.095040 16.783360 Mulliken charges: 1 1 B -0.259332 2 B 0.084666 3 Br -0.076390 4 Br -0.076390 5 Cl -0.033635 6 Cl -0.033635 7 Cl 0.197358 8 Cl 0.197358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.259332 2 B 0.084666 3 Br -0.076390 4 Br -0.076390 5 Cl -0.033635 6 Cl -0.033635 7 Cl 0.197358 8 Cl 0.197358 Electronic spatial extent (au): = 2434.1087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.3442 Tot= 3.3442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7373 YY= -97.5367 ZZ= -97.7184 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5935 YY= -3.2059 ZZ= -3.3876 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -127.5126 XYY= 0.0000 XXY= 0.0000 XXZ= -39.5915 XZZ= 0.0000 YZZ= 0.0000 YYZ= -35.6183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1467 YYYY= -900.6786 ZZZZ= -2486.2926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.9465 XXZZ= -486.0873 YYZZ= -538.4453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.980249963761D+02 E-N=-5.736400296052D+03 KE= 1.895272021078D+03 Symmetry A1 KE= 8.753786931674D+02 Symmetry A2 KE= 9.319398489711D+01 Symmetry B1 KE= 4.618285203482D+02 Symmetry B2 KE= 4.648708226657D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 639 LenP2D= 3582. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.069728676 2 5 0.000000000 0.000000000 0.044592498 3 35 0.038945841 0.000000000 0.015622229 4 35 -0.038945841 0.000000000 0.015622229 5 17 -0.046389603 0.000000000 -0.036707056 6 17 0.046389603 0.000000000 -0.036707056 7 17 0.000000000 0.019699877 0.033652916 8 17 0.000000000 -0.019699877 0.033652916 ------------------------------------------------------------------- Cartesian Forces: Max 0.069728676 RMS 0.029163518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068172786 RMS 0.024672406 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.06086 0.10266 0.10273 0.12752 Eigenvalues --- 0.12752 0.13312 0.13370 0.13370 0.14194 Eigenvalues --- 0.16619 0.18721 0.18721 0.19475 0.19475 Eigenvalues --- 0.21964 0.22388 0.25000 RFO step: Lambda=-8.89020848D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.08604594 RMS(Int)= 0.00418201 Iteration 2 RMS(Cart)= 0.00333130 RMS(Int)= 0.00145234 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00145233 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145233 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85935 0.01733 0.00000 0.04636 0.04636 3.90571 R2 3.85935 0.01733 0.00000 0.04636 0.04636 3.90571 R3 3.51670 0.01042 0.00000 0.02014 0.02102 3.53772 R4 3.51670 0.01042 0.00000 0.02014 0.02102 3.53772 R5 3.62212 -0.05881 0.00000 -0.12335 -0.12335 3.49877 R6 3.62212 -0.05881 0.00000 -0.12335 -0.12335 3.49877 R7 4.16334 -0.02370 0.00000 -0.07572 -0.07649 4.08686 R8 4.16334 -0.02370 0.00000 -0.07572 -0.07649 4.08686 A1 1.61431 0.06817 0.00000 0.18252 0.18220 1.79651 A2 1.97147 -0.00682 0.00000 -0.01917 -0.02268 1.94879 A3 1.97147 -0.00682 0.00000 -0.01917 -0.02268 1.94879 A4 1.97147 -0.00682 0.00000 -0.01917 -0.02268 1.94879 A5 1.97147 -0.00682 0.00000 -0.01917 -0.02268 1.94879 A6 1.94313 -0.02663 0.00000 -0.06837 -0.06964 1.87349 A7 2.01874 0.01099 0.00000 0.02438 0.02437 2.04311 A8 1.96221 -0.00343 0.00000 -0.00822 -0.00794 1.95427 A9 1.96221 -0.00343 0.00000 -0.00822 -0.00794 1.95427 A10 1.96221 -0.00343 0.00000 -0.00822 -0.00794 1.95427 A11 1.96221 -0.00343 0.00000 -0.00822 -0.00794 1.95427 A12 1.54384 -0.00086 0.00000 0.00110 -0.00036 1.54349 A13 1.39810 0.01375 0.00000 0.03364 0.03500 1.43310 A14 1.39810 0.01375 0.00000 0.03364 0.03500 1.43310 D1 2.23978 -0.03762 0.00000 -0.10024 -0.09853 2.14125 D2 -2.23978 0.03762 0.00000 0.10024 0.09853 -2.14125 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.23978 0.03762 0.00000 0.10024 0.09853 -2.14125 D5 2.23978 -0.03762 0.00000 -0.10024 -0.09853 2.14125 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.98421 0.00465 0.00000 0.00974 0.00998 -1.97423 D8 1.98421 -0.00465 0.00000 -0.00974 -0.00998 1.97423 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.98421 -0.00465 0.00000 -0.00974 -0.00998 1.97423 D11 -1.98421 0.00465 0.00000 0.00974 0.00998 -1.97423 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.068173 0.000450 NO RMS Force 0.024672 0.000300 NO Maximum Displacement 0.267519 0.001800 NO RMS Displacement 0.085831 0.001200 NO Predicted change in Energy=-4.218752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.544239 2 5 0 0.000000 0.000000 2.114782 3 35 0 1.616748 0.000000 -1.831811 4 35 0 -1.616748 0.000000 -1.831811 5 17 0 1.579158 0.000000 3.081323 6 17 0 -1.579158 0.000000 3.081323 7 17 0 0.000000 -1.508215 0.564804 8 17 0 0.000000 1.508215 0.564804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.659021 0.000000 3 Br 2.066813 4.264912 0.000000 4 Br 2.066813 4.264912 3.233496 0.000000 5 Cl 3.954547 1.851470 4.913277 5.861117 0.000000 6 Cl 3.954547 1.851470 5.861117 4.913277 3.158316 7 Cl 1.872082 2.162671 3.260729 3.260729 3.331864 8 Cl 1.872082 2.162671 3.260729 3.260729 3.331864 6 7 8 6 Cl 0.000000 7 Cl 3.331864 0.000000 8 Cl 3.331864 3.016431 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.568525 2 5 0 0.000000 0.000000 2.090497 3 35 0 0.000000 1.616748 -1.856096 4 35 0 0.000000 -1.616748 -1.856096 5 17 0 0.000000 1.579158 3.057037 6 17 0 0.000000 -1.579158 3.057037 7 17 0 1.508215 0.000000 0.540519 8 17 0 -1.508215 0.000000 0.540519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6773973 0.3542385 0.2725081 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 607.6815543202 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 639 LenP2D= 3592. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 8.92D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.95842600 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0114 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 639 LenP2D= 3592. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.058748459 2 5 0.000000000 0.000000000 0.030574388 3 35 0.003398183 0.000000000 0.013706942 4 35 -0.003398183 0.000000000 0.013706942 5 17 -0.032048566 0.000000000 -0.026510405 6 17 0.032048566 0.000000000 -0.026510405 7 17 0.000000000 0.013428404 0.026890499 8 17 0.000000000 -0.013428404 0.026890499 ------------------------------------------------------------------- Cartesian Forces: Max 0.058748459 RMS 0.020465109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041174383 RMS 0.013946348 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.75D-02 DEPred=-4.22D-02 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0814D+00 Trust test= 8.89D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13521778 RMS(Int)= 0.02788335 Iteration 2 RMS(Cart)= 0.04063457 RMS(Int)= 0.00918597 Iteration 3 RMS(Cart)= 0.00109177 RMS(Int)= 0.00913360 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00913360 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00913360 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90571 -0.00588 0.09273 0.00000 0.09273 3.99844 R2 3.90571 -0.00588 0.09273 0.00000 0.09273 3.99844 R3 3.53772 0.01053 0.04205 0.00000 0.04652 3.58424 R4 3.53772 0.01053 0.04205 0.00000 0.04652 3.58424 R5 3.49877 -0.04117 -0.24669 0.00000 -0.24669 3.25208 R6 3.49877 -0.04117 -0.24669 0.00000 -0.24669 3.25208 R7 4.08686 -0.01849 -0.15298 0.00000 -0.15706 3.92980 R8 4.08686 -0.01849 -0.15298 0.00000 -0.15706 3.92980 A1 1.79651 0.02325 0.36441 0.00000 0.36168 2.15819 A2 1.94879 -0.00010 -0.04537 0.00000 -0.06674 1.88205 A3 1.94879 -0.00010 -0.04537 0.00000 -0.06674 1.88205 A4 1.94879 -0.00010 -0.04537 0.00000 -0.06674 1.88205 A5 1.94879 -0.00010 -0.04537 0.00000 -0.06674 1.88205 A6 1.87349 -0.02111 -0.13928 0.00000 -0.14358 1.72991 A7 2.04311 0.00982 0.04874 0.00000 0.04868 2.09179 A8 1.95427 -0.00314 -0.01589 0.00000 -0.01442 1.93985 A9 1.95427 -0.00314 -0.01589 0.00000 -0.01442 1.93985 A10 1.95427 -0.00314 -0.01589 0.00000 -0.01442 1.93985 A11 1.95427 -0.00314 -0.01589 0.00000 -0.01442 1.93985 A12 1.54349 -0.00051 -0.00071 0.00000 -0.00903 1.53446 A13 1.43310 0.01081 0.07000 0.00000 0.07630 1.50941 A14 1.43310 0.01081 0.07000 0.00000 0.07630 1.50941 D1 2.14125 -0.01437 -0.19706 0.00000 -0.18340 1.95784 D2 -2.14125 0.01437 0.19706 0.00000 0.18340 -1.95784 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.14125 0.01437 0.19706 0.00000 0.18340 -1.95784 D5 2.14125 -0.01437 -0.19706 0.00000 -0.18340 1.95784 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.97423 0.00408 0.01996 0.00000 0.02122 -1.95300 D8 1.97423 -0.00408 -0.01996 0.00000 -0.02122 1.95300 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.97423 -0.00408 -0.01996 0.00000 -0.02122 1.95300 D11 -1.97423 0.00408 0.01996 0.00000 0.02122 -1.95300 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041174 0.000450 NO RMS Force 0.013946 0.000300 NO Maximum Displacement 0.469537 0.001800 NO RMS Displacement 0.167765 0.001200 NO Predicted change in Energy=-2.461897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.646278 2 5 0 0.000000 0.000000 2.081002 3 35 0 1.865217 0.000000 -1.645242 4 35 0 -1.865217 0.000000 -1.645242 5 17 0 1.489241 0.000000 2.943407 6 17 0 -1.489241 0.000000 2.943407 7 17 0 0.000000 -1.443514 0.584060 8 17 0 0.000000 1.443514 0.584060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.727280 0.000000 3 Br 2.115883 4.167005 0.000000 4 Br 2.115883 4.167005 3.730433 0.000000 5 Cl 3.886345 1.720925 4.604026 5.684020 0.000000 6 Cl 3.886345 1.720925 5.684020 4.604026 2.978483 7 Cl 1.896698 2.079559 3.245390 3.245390 3.141351 8 Cl 1.896698 2.079559 3.245390 3.245390 3.141351 6 7 8 6 Cl 0.000000 7 Cl 3.141351 0.000000 8 Cl 3.141351 2.887027 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.726957 2 5 0 0.000000 0.000000 2.000323 3 35 0 0.000000 1.865217 -1.725922 4 35 0 0.000000 -1.865217 -1.725922 5 17 0 0.000000 1.489241 2.862727 6 17 0 0.000000 -1.489241 2.862727 7 17 0 1.443514 0.000000 0.503381 8 17 0 -1.443514 0.000000 0.503381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5945908 0.4026956 0.2786778 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 630.4882376398 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 6.89D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.97153593 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0112 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3638. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.025409439 2 5 0.000000000 0.000000000 -0.013827756 3 35 -0.026198248 0.000000000 0.004157000 4 35 0.026198248 0.000000000 0.004157000 5 17 0.018516713 0.000000000 0.006055633 6 17 -0.018516713 0.000000000 0.006055633 7 17 0.000000000 -0.006388377 0.009405965 8 17 0.000000000 0.006388377 0.009405965 ------------------------------------------------------------------- Cartesian Forces: Max 0.026198248 RMS 0.011657883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025057195 RMS 0.009278600 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09457 0.10091 0.10361 0.11612 Eigenvalues --- 0.12752 0.13092 0.13092 0.13181 0.15492 Eigenvalues --- 0.15492 0.16188 0.16911 0.18721 0.21420 Eigenvalues --- 0.22020 0.24114 0.25025 RFO step: Lambda=-8.49590427D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.32529. Iteration 1 RMS(Cart)= 0.07377602 RMS(Int)= 0.00298903 Iteration 2 RMS(Cart)= 0.00279462 RMS(Int)= 0.00186060 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00186059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186059 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99844 -0.02506 -0.03016 -0.13547 -0.16563 3.83281 R2 3.99844 -0.02506 -0.03016 -0.13547 -0.16563 3.83281 R3 3.58424 0.01078 -0.01513 0.04455 0.02839 3.61263 R4 3.58424 0.01078 -0.01513 0.04455 0.02839 3.61263 R5 3.25208 0.01906 0.08025 -0.01131 0.06893 3.32101 R6 3.25208 0.01906 0.08025 -0.01131 0.06893 3.32101 R7 3.92980 -0.00096 0.05109 -0.06162 -0.00958 3.92021 R8 3.92980 -0.00096 0.05109 -0.06162 -0.00958 3.92021 A1 2.15819 -0.01690 -0.11765 -0.00585 -0.12318 2.03501 A2 1.88205 0.00603 0.02171 0.01199 0.03799 1.92005 A3 1.88205 0.00603 0.02171 0.01199 0.03799 1.92005 A4 1.88205 0.00603 0.02171 0.01199 0.03799 1.92005 A5 1.88205 0.00603 0.02171 0.01199 0.03799 1.92005 A6 1.72991 -0.00507 0.04671 -0.05420 -0.00662 1.72329 A7 2.09179 0.00634 -0.01583 0.04093 0.02512 2.11691 A8 1.93985 -0.00251 0.00469 -0.01547 -0.01106 1.92878 A9 1.93985 -0.00251 0.00469 -0.01547 -0.01106 1.92878 A10 1.93985 -0.00251 0.00469 -0.01547 -0.01106 1.92878 A11 1.93985 -0.00251 0.00469 -0.01547 -0.01106 1.92878 A12 1.53446 0.00211 0.00294 0.00966 0.01457 1.54903 A13 1.50941 0.00148 -0.02482 0.02227 -0.00397 1.50543 A14 1.50941 0.00148 -0.02482 0.02227 -0.00397 1.50543 D1 1.95784 0.00634 0.05966 -0.00562 0.05128 2.00912 D2 -1.95784 -0.00634 -0.05966 0.00562 -0.05128 -2.00912 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95784 -0.00634 -0.05966 0.00562 -0.05128 -2.00912 D5 1.95784 0.00634 0.05966 -0.00562 0.05128 2.00912 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95300 0.00215 -0.00690 0.01460 0.00744 -1.94556 D8 1.95300 -0.00215 0.00690 -0.01460 -0.00744 1.94556 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95300 -0.00215 0.00690 -0.01460 -0.00744 1.94556 D11 -1.95300 0.00215 -0.00690 0.01460 0.00744 -1.94556 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025057 0.000450 NO RMS Force 0.009279 0.000300 NO Maximum Displacement 0.263797 0.001800 NO RMS Displacement 0.072955 0.001200 NO Predicted change in Energy=-8.249690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.633120 2 5 0 0.000000 0.000000 2.094534 3 35 0 1.725621 0.000000 -1.698941 4 35 0 -1.725621 0.000000 -1.698941 5 17 0 1.531751 0.000000 2.956048 6 17 0 -1.531751 0.000000 2.956048 7 17 0 0.000000 -1.450834 0.611774 8 17 0 0.000000 1.450834 0.611774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.727655 0.000000 3 Br 2.028236 4.167520 0.000000 4 Br 2.028236 4.167520 3.451242 0.000000 5 Cl 3.902357 1.757403 4.659024 5.681496 0.000000 6 Cl 3.902357 1.757403 5.681496 4.659024 3.063502 7 Cl 1.911722 2.074487 3.228326 3.228326 3.153855 8 Cl 1.911722 2.074487 3.228326 3.228326 3.153855 6 7 8 6 Cl 0.000000 7 Cl 3.153855 0.000000 8 Cl 3.153855 2.901668 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.698574 2 5 0 0.000000 0.000000 2.029081 3 35 0 0.000000 1.725621 -1.764394 4 35 0 0.000000 -1.725621 -1.764394 5 17 0 0.000000 1.531751 2.890594 6 17 0 0.000000 -1.531751 2.890594 7 17 0 1.450834 0.000000 0.546320 8 17 0 -1.450834 0.000000 0.546320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6468385 0.3909210 0.2839733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.9912039724 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3636. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 7.09D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.98218940 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0112 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3636. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.022903016 2 5 0.000000000 0.000000000 -0.003436860 3 35 -0.007581633 0.000000000 0.002001774 4 35 0.007581633 0.000000000 0.002001774 5 17 0.000249420 0.000000000 -0.000429716 6 17 -0.000249420 0.000000000 -0.000429716 7 17 0.000000000 -0.003198157 0.011597880 8 17 0.000000000 0.003198157 0.011597880 ------------------------------------------------------------------- Cartesian Forces: Max 0.022903016 RMS 0.006289238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010560517 RMS 0.003775240 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.07D-02 DEPred=-8.25D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4518D-01 Trust test= 1.29D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07972 0.09133 0.10339 0.10672 Eigenvalues --- 0.11746 0.12752 0.13236 0.13236 0.15676 Eigenvalues --- 0.15676 0.15997 0.16870 0.18721 0.20308 Eigenvalues --- 0.22019 0.23363 0.25445 RFO step: Lambda=-2.85265609D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.29098. Iteration 1 RMS(Cart)= 0.03461683 RMS(Int)= 0.00045730 Iteration 2 RMS(Cart)= 0.00040728 RMS(Int)= 0.00019398 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019398 ClnCor: largest displacement from symmetrization is 7.18D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83281 -0.00750 -0.04820 -0.04581 -0.09401 3.73880 R2 3.83281 -0.00750 -0.04820 -0.04581 -0.09401 3.73880 R3 3.61263 0.01056 0.00826 0.06468 0.07316 3.68579 R4 3.61263 0.01056 0.00826 0.06468 0.07316 3.68579 R5 3.32101 0.00001 0.02006 -0.02580 -0.00574 3.31527 R6 3.32101 0.00001 0.02006 -0.02580 -0.00574 3.31527 R7 3.92021 -0.00336 -0.00279 -0.04962 -0.05263 3.86759 R8 3.92021 -0.00336 -0.00279 -0.04962 -0.05263 3.86759 A1 2.03501 -0.00431 -0.03584 0.00955 -0.02639 2.00862 A2 1.92005 0.00282 0.01106 0.00892 0.01993 1.93998 A3 1.92005 0.00282 0.01106 0.00892 0.01993 1.93998 A4 1.92005 0.00282 0.01106 0.00892 0.01993 1.93998 A5 1.92005 0.00282 0.01106 0.00892 0.01993 1.93998 A6 1.72329 -0.00728 -0.00193 -0.05531 -0.05655 1.66674 A7 2.11691 0.00081 0.00731 0.00235 0.00963 2.12654 A8 1.92878 -0.00051 -0.00322 -0.00323 -0.00629 1.92249 A9 1.92878 -0.00051 -0.00322 -0.00323 -0.00629 1.92249 A10 1.92878 -0.00051 -0.00322 -0.00323 -0.00629 1.92249 A11 1.92878 -0.00051 -0.00322 -0.00323 -0.00629 1.92249 A12 1.54903 0.00128 0.00424 0.01337 0.01697 1.56600 A13 1.50543 0.00300 -0.00116 0.02097 0.01979 1.52522 A14 1.50543 0.00300 -0.00116 0.02097 0.01979 1.52522 D1 2.00912 0.00065 0.01492 -0.01322 0.00168 2.01080 D2 -2.00912 -0.00065 -0.01492 0.01322 -0.00168 -2.01080 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.00912 -0.00065 -0.01492 0.01322 -0.00168 -2.01080 D5 2.00912 0.00065 0.01492 -0.01322 0.00168 2.01080 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94556 0.00010 0.00217 -0.00139 0.00092 -1.94464 D8 1.94556 -0.00010 -0.00217 0.00139 -0.00092 1.94464 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.94556 -0.00010 -0.00217 0.00139 -0.00092 1.94464 D11 -1.94556 0.00010 0.00217 -0.00139 0.00092 -1.94464 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010561 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 0.106185 0.001800 NO RMS Displacement 0.034571 0.001200 NO Predicted change in Energy=-2.340569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.661465 2 5 0 0.000000 0.000000 2.100636 3 35 0 1.669431 0.000000 -1.723266 4 35 0 -1.669431 0.000000 -1.723266 5 17 0 1.533225 0.000000 2.953289 6 17 0 -1.533225 0.000000 2.953289 7 17 0 0.000000 -1.443718 0.649978 8 17 0 0.000000 1.443718 0.649978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.762101 0.000000 3 Br 1.978489 4.172436 0.000000 4 Br 1.978489 4.172436 3.338861 0.000000 5 Cl 3.926477 1.754365 4.678538 5.668083 0.000000 6 Cl 3.926477 1.754365 5.668083 4.678538 3.066450 7 Cl 1.950437 2.046639 3.240927 3.240927 3.120953 8 Cl 1.950437 2.046639 3.240927 3.240927 3.120953 6 7 8 6 Cl 0.000000 7 Cl 3.120953 0.000000 8 Cl 3.120953 2.887437 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.722805 2 5 0 0.000000 0.000000 2.039296 3 35 0 0.000000 1.669431 -1.784606 4 35 0 0.000000 -1.669431 -1.784606 5 17 0 0.000000 1.533225 2.891949 6 17 0 0.000000 -1.533225 2.891949 7 17 0 1.443718 0.000000 0.588638 8 17 0 -1.443718 0.000000 0.588638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6737745 0.3865607 0.2861880 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 630.1283141259 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3637. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 6.95D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.98445291 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0111 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3637. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.008383763 2 5 0.000000000 0.000000000 -0.006897762 3 35 0.003804938 0.000000000 -0.000651342 4 35 -0.003804938 0.000000000 -0.000651342 5 17 0.003134272 0.000000000 0.003395425 6 17 -0.003134272 0.000000000 0.003395425 7 17 0.000000000 -0.003654678 0.004896679 8 17 0.000000000 0.003654678 0.004896679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008383763 RMS 0.003323174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005917362 RMS 0.002241495 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.26D-03 DEPred=-2.34D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4270D+00 6.0600D-01 Trust test= 9.67D-01 RLast= 2.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07132 0.09342 0.10329 0.11710 Eigenvalues --- 0.12752 0.13058 0.13441 0.13441 0.15014 Eigenvalues --- 0.15014 0.16123 0.16671 0.18721 0.22031 Eigenvalues --- 0.22777 0.23120 0.25353 RFO step: Lambda=-9.53059767D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04572. Iteration 1 RMS(Cart)= 0.01266361 RMS(Int)= 0.00012386 Iteration 2 RMS(Cart)= 0.00013601 RMS(Int)= 0.00007595 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007595 ClnCor: largest displacement from symmetrization is 2.75D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73880 0.00356 -0.00430 0.00524 0.00094 3.73974 R2 3.73880 0.00356 -0.00430 0.00524 0.00094 3.73974 R3 3.68579 0.00592 0.00334 0.03980 0.04323 3.72902 R4 3.68579 0.00592 0.00334 0.03980 0.04323 3.72902 R5 3.31527 0.00439 -0.00026 0.02350 0.02323 3.33850 R6 3.31527 0.00439 -0.00026 0.02350 0.02323 3.33850 R7 3.86759 0.00000 -0.00241 -0.01207 -0.01455 3.85303 R8 3.86759 0.00000 -0.00241 -0.01207 -0.01455 3.85303 A1 2.00862 0.00262 -0.00121 0.01743 0.01617 2.02479 A2 1.93998 -0.00025 0.00091 -0.00036 0.00043 1.94040 A3 1.93998 -0.00025 0.00091 -0.00036 0.00043 1.94040 A4 1.93998 -0.00025 0.00091 -0.00036 0.00043 1.94040 A5 1.93998 -0.00025 0.00091 -0.00036 0.00043 1.94040 A6 1.66674 -0.00257 -0.00259 -0.02321 -0.02563 1.64111 A7 2.12654 -0.00229 0.00044 -0.00867 -0.00824 2.11830 A8 1.92249 0.00060 -0.00029 0.00163 0.00138 1.92387 A9 1.92249 0.00060 -0.00029 0.00163 0.00138 1.92387 A10 1.92249 0.00060 -0.00029 0.00163 0.00138 1.92387 A11 1.92249 0.00060 -0.00029 0.00163 0.00138 1.92387 A12 1.56600 0.00087 0.00078 0.00672 0.00727 1.57327 A13 1.52522 0.00085 0.00090 0.00825 0.00918 1.53440 A14 1.52522 0.00085 0.00090 0.00825 0.00918 1.53440 D1 2.01080 -0.00156 0.00008 -0.01148 -0.01134 1.99946 D2 -2.01080 0.00156 -0.00008 0.01148 0.01134 -1.99946 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.01080 0.00156 -0.00008 0.01148 0.01134 -1.99946 D5 2.01080 -0.00156 0.00008 -0.01148 -0.01134 1.99946 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94464 -0.00107 0.00004 -0.00462 -0.00455 -1.94919 D8 1.94464 0.00107 -0.00004 0.00462 0.00455 1.94919 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.94464 0.00107 -0.00004 0.00462 0.00455 1.94919 D11 -1.94464 -0.00107 0.00004 -0.00462 -0.00455 -1.94919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005917 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.044662 0.001800 NO RMS Displacement 0.012716 0.001200 NO Predicted change in Energy=-4.865019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.685099 2 5 0 0.000000 0.000000 2.100300 3 35 0 1.678383 0.000000 -1.733629 4 35 0 -1.678383 0.000000 -1.733629 5 17 0 1.540420 0.000000 2.965281 6 17 0 -1.540420 0.000000 2.965281 7 17 0 0.000000 -1.443528 0.660336 8 17 0 0.000000 1.443528 0.660336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.785398 0.000000 3 Br 1.978986 4.185209 0.000000 4 Br 1.978986 4.185209 3.356765 0.000000 5 Cl 3.962091 1.766660 4.700935 5.695651 0.000000 6 Cl 3.962091 1.766660 5.695651 4.700935 3.080841 7 Cl 1.973314 2.038938 3.260646 3.260646 3.125610 8 Cl 1.973314 2.038938 3.260646 3.260646 3.125610 6 7 8 6 Cl 0.000000 7 Cl 3.125610 0.000000 8 Cl 3.125610 2.887056 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.745862 2 5 0 0.000000 0.000000 2.039537 3 35 0 0.000000 1.678383 -1.794392 4 35 0 0.000000 -1.678383 -1.794392 5 17 0 0.000000 1.540420 2.904518 6 17 0 0.000000 -1.540420 2.904518 7 17 0 1.443528 0.000000 0.599573 8 17 0 -1.443528 0.000000 0.599573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6682167 0.3830871 0.2832733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.8596585773 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 7.03D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.98508990 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0112 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3629. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.004212101 2 5 0.000000000 0.000000000 -0.003524950 3 35 0.001283152 0.000000000 0.000492300 4 35 -0.001283152 0.000000000 0.000492300 5 17 -0.001139520 0.000000000 0.001027511 6 17 0.001139520 0.000000000 0.001027511 7 17 0.000000000 -0.001895709 0.002348714 8 17 0.000000000 0.001895709 0.002348714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212101 RMS 0.001539395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415417 RMS 0.001031102 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.37D-04 DEPred=-4.87D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 1.4270D+00 2.5201D-01 Trust test= 1.31D+00 RLast= 8.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04846 0.09495 0.10321 0.11672 Eigenvalues --- 0.12727 0.12752 0.13552 0.13552 0.14643 Eigenvalues --- 0.14643 0.16207 0.17739 0.18721 0.18880 Eigenvalues --- 0.22036 0.25429 0.27628 RFO step: Lambda=-2.41559615D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.52943. Iteration 1 RMS(Cart)= 0.00971709 RMS(Int)= 0.00013734 Iteration 2 RMS(Cart)= 0.00012988 RMS(Int)= 0.00008575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008575 ClnCor: largest displacement from symmetrization is 4.56D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73974 0.00083 0.00050 -0.01057 -0.01007 3.72967 R2 3.73974 0.00083 0.00050 -0.01057 -0.01007 3.72967 R3 3.72902 0.00242 0.02289 0.01645 0.03940 3.76842 R4 3.72902 0.00242 0.02289 0.01645 0.03940 3.76842 R5 3.33850 -0.00049 0.01230 -0.00707 0.00523 3.34373 R6 3.33850 -0.00049 0.01230 -0.00707 0.00523 3.34373 R7 3.85303 -0.00045 -0.00770 -0.01225 -0.02002 3.83302 R8 3.85303 -0.00045 -0.00770 -0.01225 -0.02002 3.83302 A1 2.02479 0.00196 0.00856 0.01382 0.02234 2.04713 A2 1.94040 -0.00056 0.00023 -0.00321 -0.00315 1.93725 A3 1.94040 -0.00056 0.00023 -0.00321 -0.00315 1.93725 A4 1.94040 -0.00056 0.00023 -0.00321 -0.00315 1.93725 A5 1.94040 -0.00056 0.00023 -0.00321 -0.00315 1.93725 A6 1.64111 -0.00023 -0.01357 -0.00519 -0.01868 1.62243 A7 2.11830 -0.00232 -0.00436 -0.01529 -0.01966 2.09864 A8 1.92387 0.00052 0.00073 0.00310 0.00380 1.92766 A9 1.92387 0.00052 0.00073 0.00310 0.00380 1.92766 A10 1.92387 0.00052 0.00073 0.00310 0.00380 1.92766 A11 1.92387 0.00052 0.00073 0.00310 0.00380 1.92766 A12 1.57327 0.00132 0.00385 0.01037 0.01400 1.58727 A13 1.53440 -0.00054 0.00486 -0.00259 0.00234 1.53674 A14 1.53440 -0.00054 0.00486 -0.00259 0.00234 1.53674 D1 1.99946 -0.00086 -0.00601 -0.00673 -0.01263 1.98683 D2 -1.99946 0.00086 0.00601 0.00673 0.01263 -1.98683 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.99946 0.00086 0.00601 0.00673 0.01263 -1.98683 D5 1.99946 -0.00086 -0.00601 -0.00673 -0.01263 1.98683 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94919 -0.00116 -0.00241 -0.00792 -0.01035 -1.95953 D8 1.94919 0.00116 0.00241 0.00792 0.01035 1.95953 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.94919 0.00116 0.00241 0.00792 0.01035 1.95953 D11 -1.94919 -0.00116 -0.00241 -0.00792 -0.01035 -1.95953 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.038342 0.001800 NO RMS Displacement 0.009717 0.001200 NO Predicted change in Energy=-1.919995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.705389 2 5 0 0.000000 0.000000 2.090222 3 35 0 1.685440 0.000000 -1.732333 4 35 0 -1.685440 0.000000 -1.732333 5 17 0 1.534243 0.000000 2.971680 6 17 0 -1.534243 0.000000 2.971680 7 17 0 0.000000 -1.446019 0.667824 8 17 0 0.000000 1.446019 0.667824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.795610 0.000000 3 Br 1.973657 4.177635 0.000000 4 Br 1.973657 4.177635 3.370880 0.000000 5 Cl 3.984311 1.769427 4.706442 5.700359 0.000000 6 Cl 3.984311 1.769427 5.700359 4.706442 3.068486 7 Cl 1.994163 2.028345 3.269929 3.269929 3.122919 8 Cl 1.994163 2.028345 3.269929 3.269929 3.122919 6 7 8 6 Cl 0.000000 7 Cl 3.122919 0.000000 8 Cl 3.122919 2.892038 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.768929 2 5 0 0.000000 0.000000 2.026681 3 35 0 0.000000 1.685440 -1.795873 4 35 0 0.000000 -1.685440 -1.795873 5 17 0 0.000000 1.534243 2.908139 6 17 0 0.000000 -1.534243 2.908139 7 17 0 1.446019 0.000000 0.604284 8 17 0 -1.446019 0.000000 0.604284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6656449 0.3822139 0.2824927 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.4324500925 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3627. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 7.08D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.98531924 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0112 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3627. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000162670 2 5 0.000000000 0.000000000 -0.001521658 3 35 0.000389811 0.000000000 0.000147468 4 35 -0.000389811 0.000000000 0.000147468 5 17 -0.000351066 0.000000000 0.000398827 6 17 0.000351066 0.000000000 0.000398827 7 17 0.000000000 -0.000579723 0.000133199 8 17 0.000000000 0.000579723 0.000133199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521658 RMS 0.000406282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824976 RMS 0.000364757 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.29D-04 DEPred=-1.92D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 1.4270D+00 2.4681D-01 Trust test= 1.19D+00 RLast= 8.23D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04377 0.09557 0.10305 0.11809 Eigenvalues --- 0.12486 0.12752 0.13776 0.13776 0.14348 Eigenvalues --- 0.14348 0.14677 0.16212 0.18721 0.19289 Eigenvalues --- 0.22039 0.25936 0.27915 RFO step: Lambda=-1.86095155D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18353. Iteration 1 RMS(Cart)= 0.00305028 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 ClnCor: largest displacement from symmetrization is 9.04D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72967 0.00026 -0.00185 0.00263 0.00078 3.73045 R2 3.72967 0.00026 -0.00185 0.00263 0.00078 3.73045 R3 3.76842 0.00009 0.00723 -0.00275 0.00449 3.77291 R4 3.76842 0.00009 0.00723 -0.00275 0.00449 3.77291 R5 3.34373 -0.00011 0.00096 0.00002 0.00098 3.34471 R6 3.34373 -0.00011 0.00096 0.00002 0.00098 3.34471 R7 3.83302 -0.00008 -0.00367 0.00049 -0.00318 3.82983 R8 3.83302 -0.00008 -0.00367 0.00049 -0.00318 3.82983 A1 2.04713 0.00060 0.00410 0.00114 0.00524 2.05236 A2 1.93725 -0.00032 -0.00058 -0.00122 -0.00182 1.93543 A3 1.93725 -0.00032 -0.00058 -0.00122 -0.00182 1.93543 A4 1.93725 -0.00032 -0.00058 -0.00122 -0.00182 1.93543 A5 1.93725 -0.00032 -0.00058 -0.00122 -0.00182 1.93543 A6 1.62243 0.00065 -0.00343 0.00425 0.00082 1.62326 A7 2.09864 -0.00082 -0.00361 -0.00359 -0.00720 2.09145 A8 1.92766 0.00013 0.00070 0.00072 0.00139 1.92906 A9 1.92766 0.00013 0.00070 0.00072 0.00139 1.92906 A10 1.92766 0.00013 0.00070 0.00072 0.00139 1.92906 A11 1.92766 0.00013 0.00070 0.00072 0.00139 1.92906 A12 1.58727 0.00072 0.00257 0.00236 0.00491 1.59218 A13 1.53674 -0.00069 0.00043 -0.00331 -0.00287 1.53387 A14 1.53674 -0.00069 0.00043 -0.00331 -0.00287 1.53387 D1 1.98683 -0.00013 -0.00232 0.00027 -0.00203 1.98480 D2 -1.98683 0.00013 0.00232 -0.00027 0.00203 -1.98480 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.98683 0.00013 0.00232 -0.00027 0.00203 -1.98480 D5 1.98683 -0.00013 -0.00232 0.00027 -0.00203 1.98480 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95953 -0.00046 -0.00190 -0.00186 -0.00378 -1.96331 D8 1.95953 0.00046 0.00190 0.00186 0.00378 1.96331 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95953 0.00046 0.00190 0.00186 0.00378 1.96331 D11 -1.95953 -0.00046 -0.00190 -0.00186 -0.00378 -1.96331 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.009569 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-1.468652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.706757 2 5 0 0.000000 0.000000 2.085158 3 35 0 1.688476 0.000000 -1.729498 4 35 0 -1.688476 0.000000 -1.729498 5 17 0 1.531509 0.000000 2.972389 6 17 0 -1.531509 0.000000 2.972389 7 17 0 0.000000 -1.448306 0.667496 8 17 0 0.000000 1.448306 0.667496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.791915 0.000000 3 Br 1.974069 4.171637 0.000000 4 Br 1.974069 4.171637 3.376951 0.000000 5 Cl 3.985177 1.769943 4.704507 5.698776 0.000000 6 Cl 3.985177 1.769943 5.698776 4.704507 3.063018 7 Cl 1.996538 2.026661 3.270187 3.270187 3.123402 8 Cl 1.996538 2.026661 3.270187 3.270187 3.123402 6 7 8 6 Cl 0.000000 7 Cl 3.123402 0.000000 8 Cl 3.123402 2.896612 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.771509 2 5 0 0.000000 0.000000 2.020406 3 35 0 0.000000 1.688476 -1.794250 4 35 0 0.000000 -1.688476 -1.794250 5 17 0 0.000000 1.531509 2.907638 6 17 0 0.000000 -1.531509 2.907638 7 17 0 1.448306 0.000000 0.602745 8 17 0 -1.448306 0.000000 0.602745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6643384 0.3825102 0.2825649 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.3834012776 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3627. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 7.11D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.98533632 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0112 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3627. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000274516 2 5 0.000000000 0.000000000 -0.000585457 3 35 -0.000095056 0.000000000 0.000099492 4 35 0.000095056 0.000000000 0.000099492 5 17 0.000005890 0.000000000 0.000071027 6 17 -0.000005890 0.000000000 0.000071027 7 17 0.000000000 0.000068083 -0.000015049 8 17 0.000000000 -0.000068083 -0.000015049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585457 RMS 0.000140812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244662 RMS 0.000115633 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.71D-05 DEPred=-1.47D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.4270D+00 5.0079D-02 Trust test= 1.16D+00 RLast= 1.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.03946 0.09525 0.10298 0.11201 Eigenvalues --- 0.12695 0.12752 0.13855 0.13855 0.14347 Eigenvalues --- 0.14347 0.14827 0.16175 0.18721 0.19829 Eigenvalues --- 0.22038 0.24705 0.28370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.11446299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17505 -0.17505 Iteration 1 RMS(Cart)= 0.00110657 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000106 ClnCor: largest displacement from symmetrization is 8.36D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73045 -0.00013 0.00014 -0.00066 -0.00053 3.72992 R2 3.73045 -0.00013 0.00014 -0.00066 -0.00053 3.72992 R3 3.77291 -0.00019 0.00079 -0.00136 -0.00058 3.77233 R4 3.77291 -0.00019 0.00079 -0.00136 -0.00058 3.77233 R5 3.34471 0.00004 0.00017 0.00039 0.00056 3.34527 R6 3.34471 0.00004 0.00017 0.00039 0.00056 3.34527 R7 3.82983 -0.00018 -0.00056 -0.00159 -0.00214 3.82769 R8 3.82983 -0.00018 -0.00056 -0.00159 -0.00214 3.82769 A1 2.05236 0.00007 0.00092 -0.00019 0.00072 2.05309 A2 1.93543 -0.00007 -0.00032 -0.00009 -0.00040 1.93503 A3 1.93543 -0.00007 -0.00032 -0.00009 -0.00040 1.93503 A4 1.93543 -0.00007 -0.00032 -0.00009 -0.00040 1.93503 A5 1.93543 -0.00007 -0.00032 -0.00009 -0.00040 1.93503 A6 1.62326 0.00024 0.00014 0.00074 0.00088 1.62414 A7 2.09145 -0.00009 -0.00126 -0.00018 -0.00144 2.09000 A8 1.92906 -0.00001 0.00024 -0.00010 0.00014 1.92920 A9 1.92906 -0.00001 0.00024 -0.00010 0.00014 1.92920 A10 1.92906 -0.00001 0.00024 -0.00010 0.00014 1.92920 A11 1.92906 -0.00001 0.00024 -0.00010 0.00014 1.92920 A12 1.59218 0.00023 0.00086 0.00082 0.00169 1.59387 A13 1.53387 -0.00024 -0.00050 -0.00078 -0.00128 1.53259 A14 1.53387 -0.00024 -0.00050 -0.00078 -0.00128 1.53259 D1 1.98480 0.00001 -0.00036 0.00021 -0.00015 1.98465 D2 -1.98480 -0.00001 0.00036 -0.00021 0.00015 -1.98465 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.98480 -0.00001 0.00036 -0.00021 0.00015 -1.98465 D5 1.98480 0.00001 -0.00036 0.00021 -0.00015 1.98465 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96331 -0.00008 -0.00066 -0.00022 -0.00088 -1.96419 D8 1.96331 0.00008 0.00066 0.00022 0.00088 1.96419 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96331 0.00008 0.00066 0.00022 0.00088 1.96419 D11 -1.96331 -0.00008 -0.00066 -0.00022 -0.00088 -1.96419 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.003928 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-1.455785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.705975 2 5 0 0.000000 0.000000 2.083080 3 35 0 1.688608 0.000000 -1.727960 4 35 0 -1.688608 0.000000 -1.727960 5 17 0 1.531127 0.000000 2.971563 6 17 0 -1.531127 0.000000 2.971563 7 17 0 0.000000 -1.448688 0.667432 8 17 0 0.000000 1.448688 0.667432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.789054 0.000000 3 Br 1.973791 4.168384 0.000000 4 Br 1.973791 4.168384 3.377215 0.000000 5 Cl 3.983546 1.770241 4.702162 5.696685 0.000000 6 Cl 3.983546 1.770241 5.696685 4.702162 3.062253 7 Cl 1.996232 2.025526 3.269251 3.269251 3.122830 8 Cl 1.996232 2.025526 3.269251 3.269251 3.122830 6 7 8 6 Cl 0.000000 7 Cl 3.122830 0.000000 8 Cl 3.122830 2.897377 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.771205 2 5 0 0.000000 0.000000 2.017849 3 35 0 0.000000 1.688608 -1.793191 4 35 0 0.000000 -1.688608 -1.793191 5 17 0 0.000000 1.531127 2.906333 6 17 0 0.000000 -1.531127 2.906333 7 17 0 1.448688 0.000000 0.602201 8 17 0 -1.448688 0.000000 0.602201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6642807 0.3828624 0.2827712 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 288 primitive gaussians, 122 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 627.5076227379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3627. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T EigKep= 7.10D-03 NBF= 46 14 26 30 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 26 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=28957712. 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) = -1916.98533819 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0112 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 5425 LenC2= 641 LenP2D= 3627. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000190040 2 5 0.000000000 0.000000000 -0.000213042 3 35 -0.000031212 0.000000000 -0.000001529 4 35 0.000031212 0.000000000 -0.000001529 5 17 0.000046039 0.000000000 0.000023236 6 17 -0.000046039 0.000000000 0.000023236 7 17 0.000000000 0.000089815 -0.000010206 8 17 0.000000000 -0.000089815 -0.000010206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213042 RMS 0.000066180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099417 RMS 0.000041068 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.87D-06 DEPred=-1.46D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-03 DXNew= 1.4270D+00 1.4839D-02 Trust test= 1.28D+00 RLast= 4.95D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.04149 0.07811 0.09510 0.10297 Eigenvalues --- 0.12635 0.12752 0.13880 0.13880 0.14357 Eigenvalues --- 0.14357 0.16159 0.16587 0.18070 0.18721 Eigenvalues --- 0.22038 0.23923 0.29415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.80975047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59579 -0.68941 0.09361 Iteration 1 RMS(Cart)= 0.00051967 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.10D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72992 -0.00003 -0.00039 0.00058 0.00020 3.73012 R2 3.72992 -0.00003 -0.00039 0.00058 0.00020 3.73012 R3 3.77233 -0.00010 -0.00076 -0.00044 -0.00121 3.77113 R4 3.77233 -0.00010 -0.00076 -0.00044 -0.00121 3.77113 R5 3.34527 0.00005 0.00024 0.00014 0.00038 3.34565 R6 3.34527 0.00005 0.00024 0.00014 0.00038 3.34565 R7 3.82769 -0.00009 -0.00098 -0.00018 -0.00116 3.82653 R8 3.82769 -0.00009 -0.00098 -0.00018 -0.00116 3.82653 A1 2.05309 -0.00003 -0.00006 -0.00037 -0.00043 2.05266 A2 1.93503 0.00000 -0.00007 0.00008 0.00001 1.93504 A3 1.93503 0.00000 -0.00007 0.00008 0.00001 1.93504 A4 1.93503 0.00000 -0.00007 0.00008 0.00001 1.93504 A5 1.93503 0.00000 -0.00007 0.00008 0.00001 1.93504 A6 1.62414 0.00006 0.00045 0.00017 0.00062 1.62475 A7 2.09000 0.00001 -0.00018 -0.00006 -0.00024 2.08976 A8 1.92920 -0.00001 -0.00005 0.00001 -0.00003 1.92917 A9 1.92920 -0.00001 -0.00005 0.00001 -0.00003 1.92917 A10 1.92920 -0.00001 -0.00005 0.00001 -0.00003 1.92917 A11 1.92920 -0.00001 -0.00005 0.00001 -0.00003 1.92917 A12 1.59387 0.00005 0.00054 0.00002 0.00056 1.59443 A13 1.53259 -0.00005 -0.00050 -0.00009 -0.00059 1.53200 A14 1.53259 -0.00005 -0.00050 -0.00009 -0.00059 1.53200 D1 1.98465 0.00002 0.00010 0.00018 0.00028 1.98493 D2 -1.98465 -0.00002 -0.00010 -0.00018 -0.00028 -1.98493 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.98465 -0.00002 -0.00010 -0.00018 -0.00028 -1.98493 D5 1.98465 0.00002 0.00010 0.00018 0.00028 1.98493 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96419 -0.00001 -0.00017 -0.00003 -0.00020 -1.96438 D8 1.96419 0.00001 0.00017 0.00003 0.00020 1.96438 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96419 0.00001 0.00017 0.00003 0.00020 1.96438 D11 -1.96419 -0.00001 -0.00017 -0.00003 -0.00020 -1.96438 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.965087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.9738 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9738 -DE/DX = 0.0 ! ! R3 R(1,7) 1.9962 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.9962 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.7702 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.7702 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.0255 -DE/DX = -0.0001 ! ! R8 R(2,8) 2.0255 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 117.6333 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.8689 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.8689 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.8689 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.8689 -DE/DX = 0.0 ! ! A6 A(7,1,8) 93.0561 -DE/DX = 0.0001 ! ! A7 A(5,2,6) 119.7484 -DE/DX = 0.0 ! ! A8 A(5,2,7) 110.535 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.535 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.535 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.535 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.3218 -DE/DX = 0.0 ! ! A13 A(1,7,2) 87.8111 -DE/DX = -0.0001 ! ! A14 A(1,8,2) 87.8111 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) 113.7119 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -113.7119 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -113.7119 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 113.7119 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -112.5397 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 112.5397 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 112.5397 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -112.5397 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.705975 2 5 0 0.000000 0.000000 2.083080 3 35 0 1.688608 0.000000 -1.727960 4 35 0 -1.688608 0.000000 -1.727960 5 17 0 1.531127 0.000000 2.971563 6 17 0 -1.531127 0.000000 2.971563 7 17 0 0.000000 -1.448688 0.667432 8 17 0 0.000000 1.448688 0.667432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.789054 0.000000 3 Br 1.973791 4.168384 0.000000 4 Br 1.973791 4.168384 3.377215 0.000000 5 Cl 3.983546 1.770241 4.702162 5.696685 0.000000 6 Cl 3.983546 1.770241 5.696685 4.702162 3.062253 7 Cl 1.996232 2.025526 3.269251 3.269251 3.122830 8 Cl 1.996232 2.025526 3.269251 3.269251 3.122830 6 7 8 6 Cl 0.000000 7 Cl 3.122830 0.000000 8 Cl 3.122830 2.897377 0.000000 Stoichiometry B2Br2Cl4 Framework group C2V[C2(BB),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.771205 2 5 0 0.000000 0.000000 2.017849 3 35 0 0.000000 1.688608 -1.793191 4 35 0 0.000000 -1.688608 -1.793191 5 17 0 0.000000 1.531127 2.906333 6 17 0 0.000000 -1.531127 2.906333 7 17 0 1.448688 0.000000 0.602201 8 17 0 -1.448688 0.000000 0.602201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6642807 0.3828624 0.2827712 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59311-101.59309-101.55011-101.55009 -9.52855 Alpha occ. eigenvalues -- -9.52851 -9.48425 -9.48421 -7.28745 -7.28744 Alpha occ. eigenvalues -- -7.28608 -7.28605 -7.28078 -7.28078 -7.24536 Alpha occ. eigenvalues -- -7.24535 -7.23861 -7.23860 -7.23801 -7.23800 Alpha occ. eigenvalues -- -6.93286 -6.92246 -0.94148 -0.88319 -0.87517 Alpha occ. eigenvalues -- -0.85073 -0.80331 -0.77739 -0.56613 -0.54590 Alpha occ. eigenvalues -- -0.49480 -0.47566 -0.47293 -0.42695 -0.42564 Alpha occ. eigenvalues -- -0.41428 -0.39595 -0.36468 -0.35928 -0.35749 Alpha occ. eigenvalues -- -0.34342 -0.33059 -0.32205 -0.31775 -0.30505 Alpha occ. eigenvalues -- -0.29426 Alpha virt. eigenvalues -- -0.07693 -0.04125 -0.00353 0.00280 0.03665 Alpha virt. eigenvalues -- 0.04250 0.05472 0.07225 0.26128 0.31537 Alpha virt. eigenvalues -- 0.32685 0.34409 0.35416 0.36910 0.37130 Alpha virt. eigenvalues -- 0.37736 0.39358 0.39974 0.40222 0.41723 Alpha virt. eigenvalues -- 0.42674 0.43367 0.44147 0.45591 0.46145 Alpha virt. eigenvalues -- 0.46765 0.47280 0.48334 0.50807 0.51169 Alpha virt. eigenvalues -- 0.53436 0.55962 0.56951 0.57163 0.66329 Alpha virt. eigenvalues -- 0.66453 0.68551 0.70006 0.75628 0.77369 Alpha virt. eigenvalues -- 0.81763 0.82052 0.82174 0.82555 0.82736 Alpha virt. eigenvalues -- 0.84778 0.85377 0.86046 0.89194 0.96852 Alpha virt. eigenvalues -- 0.99119 0.99702 1.05007 1.06001 1.06128 Alpha virt. eigenvalues -- 1.09605 1.13519 1.23037 1.31790 1.35457 Alpha virt. eigenvalues -- 1.36607 1.42648 1.44498 1.55122 1.59041 Alpha virt. eigenvalues -- 1.65773 1.76591 1.80577 19.05520 19.15639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 4.110606 -0.019193 0.382694 0.382694 -0.001856 -0.001856 2 B -0.019193 3.999847 -0.002151 -0.002151 0.352321 0.352321 3 Br 0.382694 -0.002151 6.837309 -0.070281 0.000852 -0.000084 4 Br 0.382694 -0.002151 -0.070281 6.837309 -0.000084 0.000852 5 Cl -0.001856 0.352321 0.000852 -0.000084 16.858527 -0.075690 6 Cl -0.001856 0.352321 -0.000084 0.000852 -0.075690 16.858527 7 Cl 0.147207 0.198670 -0.062444 -0.062444 -0.062371 -0.062371 8 Cl 0.147207 0.198670 -0.062444 -0.062444 -0.062371 -0.062371 7 8 1 B 0.147207 0.147207 2 B 0.198670 0.198670 3 Br -0.062444 -0.062444 4 Br -0.062444 -0.062444 5 Cl -0.062371 -0.062371 6 Cl -0.062371 -0.062371 7 Cl 16.882144 -0.124089 8 Cl -0.124089 16.882144 Mulliken charges: 1 1 B -0.147503 2 B -0.078335 3 Br -0.023451 4 Br -0.023451 5 Cl -0.009328 6 Cl -0.009328 7 Cl 0.145698 8 Cl 0.145698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.147503 2 B -0.078335 3 Br -0.023451 4 Br -0.023451 5 Cl -0.009328 6 Cl -0.009328 7 Cl 0.145698 8 Cl 0.145698 Electronic spatial extent (au): = 2204.3901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7692 Tot= 0.7692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4629 YY= -94.3636 ZZ= -96.8676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1018 YY= -0.7989 ZZ= -3.3029 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -124.4099 XYY= 0.0000 XXY= 0.0000 XXZ= -37.8542 XZZ= 0.0000 YZZ= 0.0000 YYZ= -40.6882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -403.5275 YYYY= -942.0850 ZZZZ= -2207.8391 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.8337 XXZZ= -427.2333 YYZZ= -502.4292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.275076227379D+02 E-N=-5.797000277154D+03 KE= 1.895787470569D+03 Symmetry A1 KE= 8.756391111199D+02 Symmetry A2 KE= 9.318632913430D+01 Symmetry B1 KE= 4.620192527961D+02 Symmetry B2 KE= 4.649427775186D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\B2Br2Cl4\SCAN-USER-1\07-Feb-2015\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\JN_BCl2Brdim er_opt_631Gpp\\0,1\B,0.,0.,-0.7059745847\B,0.,0.,2.0830795131\Br,1.688 6077172,0.,-1.7279603716\Br,-1.6886077172,0.,-1.7279603716\Cl,1.531126 739,0.,2.9715634945\Cl,-1.531126739,0.,2.9715634945\Cl,0.,-1.44868833, 0.6674320929\Cl,0.,1.44868833,0.6674320929\\Version=ES64L-G09RevD.01\S tate=1-A1\HF=-1916.9853382\RMSD=6.471e-09\RMSF=6.618e-05\Dipole=0.,0., 0.3026241\Quadrupole=-0.5939789,3.0495676,-2.4555887,0.,0.,0.\PG=C02V [C2(B1B1),SGV(Br2Cl2),SGV'(Cl2)]\\@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 2 minutes 16.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 11:48:46 2015.