Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86429/Gau-2631.inp" -scrdir="/home/scan-user-1/run/86429/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2632. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343680.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ AlCl2Br GEN Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.44222 0.44776 -0.00001 Cl -3.52007 2.23965 0. Cl -3.52007 -1.34413 0. Br -0.21839 0.44776 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0911 estimate D2E/DX2 ! ! R2 R(1,3) 2.0911 estimate D2E/DX2 ! ! R3 R(1,4) 2.2238 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.945 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0275 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0275 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 179.9988 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.442222 0.447761 -0.000010 2 17 0 -3.520070 2.239654 0.000003 3 17 0 -3.520070 -1.344132 0.000003 4 35 0 -0.218385 0.447761 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091085 0.000000 3 Cl 2.091085 3.583786 0.000000 4 Br 2.223837 3.756595 3.756595 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 2.2505137 1.2191588 0.7907760 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 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 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 **** 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.7076377868 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.15D-02 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2825556. 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) = -1176.18954811 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53718-101.53718 -56.14478 -9.47115 -9.47113 Alpha occ. eigenvalues -- -7.23071 -7.23069 -7.22645 -7.22643 -7.22559 Alpha occ. eigenvalues -- -7.22559 -4.23641 -2.79183 -2.78807 -2.78743 Alpha occ. eigenvalues -- -0.84261 -0.83020 -0.78820 -0.46735 -0.40536 Alpha occ. eigenvalues -- -0.39536 -0.36824 -0.35273 -0.34848 -0.34580 Alpha occ. eigenvalues -- -0.33184 -0.32042 Alpha virt. eigenvalues -- -0.06731 -0.05730 0.04787 0.05580 0.08972 Alpha virt. eigenvalues -- 0.14383 0.16970 0.17270 0.33449 0.33897 Alpha virt. eigenvalues -- 0.36464 0.36932 0.38148 0.45769 0.46049 Alpha virt. eigenvalues -- 0.46411 0.48244 0.53131 0.55126 0.55989 Alpha virt. eigenvalues -- 0.59821 0.62426 0.62501 0.66180 0.84972 Alpha virt. eigenvalues -- 0.85153 0.85164 0.85836 0.89499 0.91757 Alpha virt. eigenvalues -- 0.95006 1.00347 1.19673 1.27724 19.10943 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.272257 0.385932 0.385932 0.434651 2 Cl 0.385932 16.851135 -0.021433 -0.019647 3 Cl 0.385932 -0.021433 16.851135 -0.019647 4 Br 0.434651 -0.019647 -0.019647 6.733899 Mulliken charges: 1 1 Al 0.521229 2 Cl -0.195987 3 Cl -0.195987 4 Br -0.129255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.521229 2 Cl -0.195987 3 Cl -0.195987 4 Br -0.129255 Electronic spatial extent (au): = 2332.9291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2173 Y= 0.0000 Z= -0.0001 Tot= 0.2173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5881 YY= -56.8173 ZZ= -49.5196 XY= 0.0973 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9465 YY= -2.1756 ZZ= 5.1221 XY= 0.0973 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 397.3745 YYY= -76.3217 ZZZ= -0.0001 XYY= 133.8179 XXY= -25.7857 XXZ= -0.0003 XZZ= 114.1273 YZZ= -22.1729 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2521.1014 YYYY= -625.6672 ZZZZ= -63.0349 XXXY= 177.9288 XXXZ= 0.0007 YYYX= 179.7163 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -534.9199 XXZZ= -390.7288 YYZZ= -115.1070 XXYZ= -0.0001 YYXZ= -0.0002 ZZXY= 51.1018 N-N= 2.097076377868D+02 E-N=-3.212273652960D+03 KE= 1.164962279437D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014285651 0.000000000 0.000000660 2 17 0.000812267 0.000412520 -0.000000251 3 17 0.000812267 -0.000412520 -0.000000251 4 35 0.012661117 0.000000000 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.014285651 RMS 0.005523009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012661117 RMS 0.004912199 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25948 R2 0.00000 0.25948 R3 0.00000 0.00000 0.12884 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02571 ITU= 0 Eigenvalues --- 0.02571 0.12884 0.25000 0.25000 0.25948 Eigenvalues --- 0.25948 RFO step: Lambda=-1.26631186D-03 EMin= 2.57093377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02918987 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95158 -0.00007 0.00000 -0.00025 -0.00025 3.95133 R2 3.95158 -0.00007 0.00000 -0.00025 -0.00025 3.95133 R3 4.20244 0.01266 0.00000 0.09731 0.09731 4.29975 A1 2.05853 0.00239 0.00000 0.00953 0.00953 2.06806 A2 2.11233 -0.00120 0.00000 -0.00476 -0.00476 2.10756 A3 2.11233 -0.00120 0.00000 -0.00476 -0.00476 2.10756 D1 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.012661 0.000450 NO RMS Force 0.004912 0.000300 NO Maximum Displacement 0.064843 0.001800 NO RMS Displacement 0.029183 0.001200 NO Predicted change in Energy=-6.392373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.459403 0.447761 0.000004 2 17 0 -3.528636 2.244654 -0.000002 3 17 0 -3.528636 -1.349132 -0.000002 4 35 0 -0.184072 0.447761 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.090953 0.000000 3 Cl 2.090953 3.593787 0.000000 4 Br 2.275332 3.796701 3.796701 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 2.2380060 1.1861033 0.7752399 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.7517457344 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.16D-02 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.015818 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2825556. 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) = -1176.19008035 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000200167 0.000000000 -0.000000323 2 17 0.001055662 -0.000051162 0.000000110 3 17 0.001055662 0.000051162 0.000000110 4 35 -0.001911157 0.000000000 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911157 RMS 0.000702772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320846 RMS 0.001331682 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.32D-04 DEPred=-6.39D-04 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 5.0454D-01 2.9403D-01 Trust test= 8.33D-01 RLast= 9.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25966 R2 0.00019 0.25966 R3 0.00597 0.00597 0.15317 A1 0.00015 0.00015 -0.02306 0.24548 A2 -0.00007 -0.00007 0.01153 0.00226 0.24887 A3 -0.00007 -0.00007 0.01153 0.00226 -0.00113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24887 D1 0.00000 0.02571 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02571 0.14446 0.25000 0.25089 0.25948 Eigenvalues --- 0.26088 RFO step: Lambda=-3.51498062D-05 EMin= 2.57093380D-02 Quartic linear search produced a step of -0.11822. Iteration 1 RMS(Cart)= 0.00924060 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95133 -0.00058 0.00003 -0.00202 -0.00199 3.94934 R2 3.95133 -0.00058 0.00003 -0.00202 -0.00199 3.94934 R3 4.29975 -0.00191 -0.01150 0.00007 -0.01143 4.28832 A1 2.06806 0.00232 -0.00113 0.00952 0.00840 2.07645 A2 2.10756 -0.00116 0.00056 -0.00476 -0.00420 2.10337 A3 2.10756 -0.00116 0.00056 -0.00476 -0.00420 2.10337 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.016217 0.001800 NO RMS Displacement 0.009237 0.001200 NO Predicted change in Energy=-2.591921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.461935 0.447761 -0.000002 2 17 0 -3.523079 2.248221 0.000000 3 17 0 -3.523079 -1.352699 0.000000 4 35 0 -0.192653 0.447761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089900 0.000000 3 Cl 2.089900 3.600920 0.000000 4 Br 2.269282 3.785947 3.785947 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 2.2291482 1.1958708 0.7783236 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8744387021 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.17D-02 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003326 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2825556. 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) = -1176.19011813 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000992288 0.000000000 0.000000131 2 17 0.000604505 0.000081964 -0.000000045 3 17 0.000604505 -0.000081964 -0.000000045 4 35 -0.000216723 0.000000000 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992288 RMS 0.000384696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480743 RMS 0.000701790 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-05 DEPred=-2.59D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.0454D-01 4.6899D-02 Trust test= 1.46D+00 RLast= 1.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25736 R2 -0.00212 0.25736 R3 0.00331 0.00331 0.16009 A1 0.01573 0.01573 0.01183 0.16573 A2 -0.00786 -0.00786 -0.00591 0.04213 0.22893 A3 -0.00786 -0.00786 -0.00591 0.04213 -0.02107 D1 0.00000 0.00000 0.00001 0.00000 0.00000 A3 D1 A3 0.22893 D1 0.00000 0.02571 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02571 0.11429 0.16343 0.25000 0.25948 Eigenvalues --- 0.26120 RFO step: Lambda=-1.43013102D-05 EMin= 2.57093419D-02 Quartic linear search produced a step of 0.69490. Iteration 1 RMS(Cart)= 0.01077660 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94934 -0.00024 -0.00138 -0.00067 -0.00205 3.94729 R2 3.94934 -0.00024 -0.00138 -0.00067 -0.00205 3.94729 R3 4.28832 -0.00022 -0.00794 0.00536 -0.00259 4.28573 A1 2.07645 0.00148 0.00584 0.00683 0.01267 2.08912 A2 2.10337 -0.00074 -0.00292 -0.00342 -0.00633 2.09703 A3 2.10337 -0.00074 -0.00292 -0.00342 -0.00633 2.09703 D1 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.013252 0.001800 NO RMS Displacement 0.010764 0.001200 NO Predicted change in Energy=-1.495359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.467578 0.447761 0.000002 2 17 0 -3.516752 2.253966 -0.000001 3 17 0 -3.516752 -1.358444 -0.000001 4 35 0 -0.199666 0.447761 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088813 0.000000 3 Cl 2.088813 3.612410 0.000000 4 Br 2.267913 3.776961 3.776961 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 2.2149895 1.2047938 0.7803435 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8895312995 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.19D-02 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002389 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2825556. 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) = -1176.19013556 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000487886 0.000000000 -0.000000138 2 17 0.000081914 0.000109431 0.000000047 3 17 0.000081914 -0.000109431 0.000000047 4 35 0.000324059 0.000000000 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487886 RMS 0.000178049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331036 RMS 0.000198247 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.74D-05 DEPred=-1.50D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.7985D-02 Trust test= 1.17D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25920 R2 -0.00027 0.25920 R3 0.00540 0.00540 0.14825 A1 0.01347 0.01347 -0.00711 0.14578 A2 -0.00674 -0.00674 0.00355 0.05211 0.22395 A3 -0.00674 -0.00674 0.00355 0.05211 -0.02605 D1 0.00000 0.00000 0.00000 0.00001 0.00000 A3 D1 A3 0.22395 D1 0.00000 0.02571 ITU= 1 1 1 0 Eigenvalues --- 0.02571 0.08886 0.14948 0.25000 0.25948 Eigenvalues --- 0.26252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.44894751D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21412 -0.21412 Iteration 1 RMS(Cart)= 0.00284590 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94729 0.00005 -0.00044 0.00030 -0.00014 3.94715 R2 3.94729 0.00005 -0.00044 0.00030 -0.00014 3.94715 R3 4.28573 0.00032 -0.00055 0.00302 0.00247 4.28820 A1 2.08912 0.00033 0.00271 0.00105 0.00376 2.09288 A2 2.09703 -0.00017 -0.00136 -0.00052 -0.00188 2.09515 A3 2.09703 -0.00017 -0.00136 -0.00052 -0.00188 2.09515 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-1.325925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.469622 0.447761 -0.000002 2 17 0 -3.515360 2.255872 0.000000 3 17 0 -3.515360 -1.360350 0.000000 4 35 0 -0.200404 0.447761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088740 0.000000 3 Cl 2.088740 3.616223 0.000000 4 Br 2.269218 3.776003 3.776003 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 2.2103215 1.2060844 0.7803037 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8450707527 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.20D-02 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2825556. 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) = -1176.19013696 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001309 0.000000000 0.000000113 2 17 -0.000014869 0.000036906 -0.000000039 3 17 -0.000014869 -0.000036906 -0.000000039 4 35 0.000028429 0.000000000 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036906 RMS 0.000018203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039392 RMS 0.000024606 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-06 DEPred=-1.33D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-03 DXNew= 5.0454D-01 1.5685D-02 Trust test= 1.05D+00 RLast= 5.23D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25904 R2 -0.00044 0.25904 R3 0.00056 0.00056 0.14440 A1 0.00860 0.00860 -0.01070 0.14450 A2 -0.00430 -0.00430 0.00535 0.05275 0.22362 A3 -0.00430 -0.00430 0.00535 0.05275 -0.02638 D1 0.00000 0.00000 -0.00001 -0.00001 0.00001 A3 D1 A3 0.22362 D1 0.00001 0.02571 ITU= 1 1 1 1 0 Eigenvalues --- 0.02571 0.08741 0.14742 0.25000 0.25948 Eigenvalues --- 0.25992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09220 -0.10920 0.01700 Iteration 1 RMS(Cart)= 0.00016603 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94715 0.00004 0.00002 0.00013 0.00015 3.94730 R2 3.94715 0.00004 0.00002 0.00013 0.00015 3.94730 R3 4.28820 0.00003 0.00027 -0.00005 0.00022 4.28842 A1 2.09288 0.00001 0.00013 0.00003 0.00016 2.09304 A2 2.09515 -0.00001 -0.00007 -0.00001 -0.00008 2.09507 A3 2.09515 -0.00001 -0.00007 -0.00001 -0.00008 2.09507 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.045136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2692 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9133 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0433 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0433 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.469622 0.447761 -0.000002 2 17 0 -3.515360 2.255872 0.000000 3 17 0 -3.515360 -1.360350 0.000000 4 35 0 -0.200404 0.447761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088740 0.000000 3 Cl 2.088740 3.616223 0.000000 4 Br 2.269218 3.776003 3.776003 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 2.2103215 1.2060844 0.7803037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53979-101.53978 -56.14790 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23333 -7.23331 -7.22902 -7.22901 -7.22818 Alpha occ. eigenvalues -- -7.22818 -4.23868 -2.79421 -2.79025 -2.78977 Alpha occ. eigenvalues -- -0.84472 -0.83299 -0.78132 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39279 -0.36953 -0.35309 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32706 -0.31724 Alpha virt. eigenvalues -- -0.07135 -0.05943 0.04786 0.05087 0.08904 Alpha virt. eigenvalues -- 0.14390 0.16491 0.17416 0.33290 0.33740 Alpha virt. eigenvalues -- 0.36289 0.37749 0.37988 0.45469 0.45953 Alpha virt. eigenvalues -- 0.46149 0.48498 0.53257 0.55051 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61720 0.62010 0.65785 0.84727 Alpha virt. eigenvalues -- 0.84885 0.84919 0.85562 0.89728 0.91334 Alpha virt. eigenvalues -- 0.95095 0.99838 1.19931 1.27351 19.06155 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271568 0.385567 0.385567 0.419481 2 Cl 0.385567 16.844225 -0.019486 -0.019450 3 Cl 0.385567 -0.019486 16.844225 -0.019450 4 Br 0.419481 -0.019450 -0.019450 6.775522 Mulliken charges: 1 1 Al 0.537816 2 Cl -0.190857 3 Cl -0.190857 4 Br -0.156103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537816 2 Cl -0.190857 3 Cl -0.190857 4 Br -0.156103 Electronic spatial extent (au): = 2341.1650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1128 Y= 0.0000 Z= 0.0000 Tot= 0.1128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3946 YY= -56.7502 ZZ= -49.5834 XY= -0.0505 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1519 YY= -2.5075 ZZ= 4.6593 XY= -0.0505 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 392.7225 YYY= -76.2316 ZZZ= 0.0000 XYY= 133.0833 XXY= -25.2513 XXZ= 0.0000 XZZ= 113.8228 YZZ= -22.2015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2508.7840 YYYY= -632.3400 ZZZZ= -63.2400 XXXY= 175.8458 XXXZ= 0.0000 YYYX= 178.7888 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -534.7696 XXZZ= -390.3596 YYZZ= -116.5524 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 50.9654 N-N= 2.088450707527D+02 E-N=-3.210452108672D+03 KE= 1.164928555127D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\26-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\AlCl 2Br GEN Optimisation\\0,1\Al,-2.4696221533,0.447761,-0.0000017922\Cl,- 3.5153603463,2.2558723808,0.0000002266\Cl,-3.5153603463,-1.3603503808, 0.0000002266\Br,-0.2004041542,0.447761,0.0000003389\\Version=ES64L-G09 RevD.01\HF=-1176.190137\RMSD=6.214e-09\RMSF=1.820e-05\Dipole=-0.044372 1,0.,-0.0000034\Quadrupole=-1.5998607,-1.8642483,3.464109,-0.0375453,0 .0000163,-0.0000029\PG=CS [SG(Al1Br1),X(Cl2)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 48.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:53:53 2014.