Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86449/Gau-2329.inp" -scrdir="/home/scan-user-1/run/86449/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2330. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343790.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; --------------- ECN_AlCl2Br_Gen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.197 0.40233 0.01797 Cl -3.22904 2.22078 -0.01904 Cl -3.32111 -1.36068 0.05017 Br 0.02584 0.34509 0.01928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0912 estimate D2E/DX2 ! ! R2 R(1,3) 2.0911 estimate D2E/DX2 ! ! R3 R(1,4) 2.2236 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.911 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0469 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.042 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -179.8871 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 -2.197001 0.402334 0.017966 2 17 0 -3.229037 2.220783 -0.019036 3 17 0 -3.321111 -1.360683 0.050167 4 35 0 0.025838 0.345094 0.019276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091226 0.000000 3 Cl 2.091145 3.583318 0.000000 4 Br 2.223576 3.756846 3.756687 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2511018 1.2189640 0.7907667 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 209.7088549158 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=2825686. 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) = -1176.18953959 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53716-101.53715 -56.14478 -9.47112 -9.47110 Alpha occ. eigenvalues -- -7.23069 -7.23066 -7.22642 -7.22640 -7.22557 Alpha occ. eigenvalues -- -7.22556 -4.23641 -2.79183 -2.78807 -2.78742 Alpha occ. eigenvalues -- -0.84259 -0.83016 -0.78826 -0.46734 -0.40533 Alpha occ. eigenvalues -- -0.39539 -0.36822 -0.35273 -0.34845 -0.34578 Alpha occ. eigenvalues -- -0.33188 -0.32045 Alpha virt. eigenvalues -- -0.06730 -0.05729 0.04783 0.05584 0.08972 Alpha virt. eigenvalues -- 0.14383 0.16974 0.17267 0.33451 0.33900 Alpha virt. eigenvalues -- 0.36465 0.36926 0.38148 0.45773 0.46050 Alpha virt. eigenvalues -- 0.46416 0.48241 0.53128 0.55123 0.55987 Alpha virt. eigenvalues -- 0.59824 0.62428 0.62499 0.66186 0.84975 Alpha virt. eigenvalues -- 0.85155 0.85168 0.85838 0.89493 0.91761 Alpha virt. eigenvalues -- 0.95001 1.00350 1.19663 1.27724 19.10968 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.272247 0.385894 0.385920 0.434731 2 Cl 0.385894 16.851301 -0.021464 -0.019632 3 Cl 0.385920 -0.021464 16.851228 -0.019638 4 Br 0.434731 -0.019632 -0.019638 6.733601 Mulliken charges: 1 1 Al 0.521208 2 Cl -0.196099 3 Cl -0.196046 4 Br -0.129063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.521208 2 Cl -0.196099 3 Cl -0.196046 4 Br -0.129063 Electronic spatial extent (au): = 2070.9804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2210 Y= -0.0058 Z= 0.0052 Tot= 0.2211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4956 YY= -56.8203 ZZ= -49.5220 XY= 0.0944 XZ= -0.0125 YZ= 0.1431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8830 YY= -2.2077 ZZ= 5.0907 XY= 0.0944 XZ= -0.0125 YZ= 0.1431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 355.1727 YYY= -68.1942 ZZZ= -2.5425 XYY= 119.9000 XXY= -22.8538 XXZ= -0.9483 XZZ= 102.0137 YZZ= -19.7437 YYZ= -0.8609 XYZ= -0.3501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2152.8959 YYYY= -611.6995 ZZZZ= -63.3104 XXXY= 142.6218 XXXZ= 5.7940 YYYX= 145.6356 YYYZ= 3.5728 ZZZX= 5.0047 ZZZY= 3.8682 XXYY= -470.3062 XXZZ= -337.8946 YYZZ= -113.0585 XXYZ= 2.0101 YYXZ= 1.7131 ZZXY= 41.2527 N-N= 2.097088549158D+02 E-N=-3.212276639038D+03 KE= 1.164962255647D+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 -0.014414030 0.000355949 -0.000072260 2 17 0.000855610 0.000383362 0.000015572 3 17 0.000829294 -0.000418146 0.000027824 4 35 0.012729126 -0.000321166 0.000028865 ------------------------------------------------------------------- Cartesian Forces: Max 0.014414030 RMS 0.005566069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012733191 RMS 0.004944494 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 0.25937 R2 0.00000 0.25943 R3 0.00000 0.00000 0.12892 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 0.02574 ITU= 0 Eigenvalues --- 0.02574 0.12892 0.25000 0.25000 0.25937 Eigenvalues --- 0.25943 RFO step: Lambda=-1.28122097D-03 EMin= 2.57440299D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02930892 RMS(Int)= 0.00002873 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95184 -0.00009 0.00000 -0.00034 -0.00034 3.95150 R2 3.95169 -0.00009 0.00000 -0.00036 -0.00036 3.95134 R3 4.20195 0.01273 0.00000 0.09779 0.09779 4.29974 A1 2.05794 0.00245 0.00000 0.00974 0.00974 2.06767 A2 2.11267 -0.00124 0.00000 -0.00493 -0.00493 2.10774 A3 2.11258 -0.00121 0.00000 -0.00481 -0.00481 2.10777 D1 -3.13962 -0.00007 0.00000 -0.00266 -0.00266 3.14090 Item Value Threshold Converged? Maximum Force 0.012733 0.000450 NO RMS Force 0.004944 0.000300 NO Maximum Displacement 0.064983 0.001800 NO RMS Displacement 0.029301 0.001200 NO Predicted change in Energy=-6.468322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.214348 0.402723 0.016741 2 17 0 -3.237391 2.226069 -0.018734 3 17 0 -3.329798 -1.365531 0.050665 4 35 0 0.060226 0.344267 0.019701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091044 0.000000 3 Cl 2.090957 3.593459 0.000000 4 Br 2.275327 3.796963 3.796923 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2384140 1.1858682 0.7751884 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 208.7509904235 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= 0.015870 -0.000360 0.000449 Rot= 1.000000 0.000001 0.000025 -0.000003 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=2825686. 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) = -1176.19007891 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000234113 -0.000003238 0.000027839 2 17 0.001074702 -0.000079650 -0.000006737 3 17 0.001073677 0.000029951 -0.000011613 4 35 -0.001914266 0.000052937 -0.000009489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914266 RMS 0.000709348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358247 RMS 0.001348148 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= -5.39D-04 DEPred=-6.47D-04 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 9.86D-02 DXNew= 5.0454D-01 2.9567D-01 Trust test= 8.34D-01 RLast= 9.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25954 R2 0.00017 0.25960 R3 0.00605 0.00608 0.15330 A1 0.00020 0.00021 -0.02329 0.24533 A2 -0.00010 -0.00011 0.01174 0.00236 0.24881 A3 -0.00010 -0.00010 0.01155 0.00230 -0.00117 D1 -0.00004 -0.00004 -0.00038 0.00012 -0.00006 A3 D1 A3 0.24886 D1 -0.00006 0.02575 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02575 0.14440 0.25000 0.25086 0.25940 Eigenvalues --- 0.26079 RFO step: Lambda=-3.64479501D-05 EMin= 2.57464834D-02 Quartic linear search produced a step of -0.11705. Iteration 1 RMS(Cart)= 0.00935661 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95150 -0.00060 0.00004 -0.00207 -0.00203 3.94947 R2 3.95134 -0.00060 0.00004 -0.00209 -0.00204 3.94929 R3 4.29974 -0.00192 -0.01145 0.00006 -0.01139 4.28836 A1 2.06767 0.00236 -0.00114 0.00969 0.00855 2.07622 A2 2.10774 -0.00119 0.00058 -0.00489 -0.00431 2.10343 A3 2.10777 -0.00117 0.00056 -0.00480 -0.00424 2.10353 D1 3.14090 0.00003 0.00031 0.00084 0.00115 -3.14113 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.016318 0.001800 NO RMS Displacement 0.009353 0.001200 NO Predicted change in Energy=-2.648387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.216962 0.402779 0.017267 2 17 0 -3.231651 2.229541 -0.018978 3 17 0 -3.324289 -1.369309 0.050561 4 35 0 0.051591 0.344517 0.019522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089968 0.000000 3 Cl 2.089875 3.600714 0.000000 4 Br 2.269302 3.786089 3.786123 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2294025 1.1957139 0.7782882 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 208.8741202088 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= -0.003340 0.000107 -0.000191 Rot= 1.000000 0.000000 -0.000011 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2825686. 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) = -1176.19011764 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.001005950 0.000019675 -0.000011891 2 17 0.000619345 0.000067174 0.000002989 3 17 0.000611384 -0.000095127 0.000004077 4 35 -0.000224779 0.000008279 0.000004825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005950 RMS 0.000390944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504686 RMS 0.000713611 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= -3.87D-05 DEPred=-2.65D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7337D-02 Trust test= 1.46D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25721 R2 -0.00217 0.25725 R3 0.00339 0.00342 0.15988 A1 0.01593 0.01602 0.01135 0.16503 A2 -0.00804 -0.00809 -0.00575 0.04287 0.22837 A3 -0.00789 -0.00793 -0.00560 0.04210 -0.02124 D1 -0.00018 -0.00018 -0.00125 -0.00005 0.00003 A3 D1 A3 0.22914 D1 0.00002 0.02579 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02577 0.11350 0.16283 0.25000 0.25940 Eigenvalues --- 0.26116 RFO step: Lambda=-1.46756918D-05 EMin= 2.57746086D-02 Quartic linear search produced a step of 0.71121. Iteration 1 RMS(Cart)= 0.01104616 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94947 -0.00024 -0.00145 -0.00068 -0.00212 3.94735 R2 3.94929 -0.00024 -0.00145 -0.00068 -0.00213 3.94716 R3 4.28836 -0.00022 -0.00810 0.00548 -0.00262 4.28574 A1 2.07622 0.00150 0.00608 0.00691 0.01299 2.08921 A2 2.10343 -0.00076 -0.00307 -0.00349 -0.00655 2.09687 A3 2.10353 -0.00075 -0.00302 -0.00342 -0.00644 2.09710 D1 -3.14113 -0.00001 0.00082 -0.00147 -0.00066 3.14140 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.013561 0.001800 NO RMS Displacement 0.011033 0.001200 NO Predicted change in Energy=-1.559976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.222755 0.402888 0.016959 2 17 0 -3.224976 2.235246 -0.018981 3 17 0 -3.317994 -1.375361 0.050785 4 35 0 0.044414 0.344755 0.019609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088845 0.000000 3 Cl 2.088747 3.612478 0.000000 4 Br 2.267916 3.776819 3.776978 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2149060 1.2048532 0.7803580 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 208.8901898475 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= 1324. 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= -0.002438 0.000106 0.000103 Rot= 1.000000 0.000000 0.000006 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2825686. 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) = -1176.19013572 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. 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 -0.000481236 0.000012204 0.000011226 2 17 0.000082390 0.000109902 -0.000006564 3 17 0.000074016 -0.000113518 -0.000003236 4 35 0.000324831 -0.000008588 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481236 RMS 0.000176715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325737 RMS 0.000196950 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= -1.81D-05 DEPred=-1.56D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.0454D-01 4.9246D-02 Trust test= 1.16D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25909 R2 -0.00027 0.25917 R3 0.00536 0.00540 0.14828 A1 0.01357 0.01362 -0.00712 0.14584 A2 -0.00685 -0.00687 0.00358 0.05256 0.22348 A3 -0.00672 -0.00674 0.00353 0.05160 -0.02604 D1 0.00002 0.00002 0.00006 -0.00047 0.00024 A3 D1 A3 0.22444 D1 0.00023 0.02579 ITU= 1 1 1 0 Eigenvalues --- 0.02578 0.08888 0.14951 0.25000 0.25940 Eigenvalues --- 0.26251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.30862867D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20397 -0.20397 Iteration 1 RMS(Cart)= 0.00281012 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94735 0.00006 -0.00043 0.00031 -0.00012 3.94722 R2 3.94716 0.00006 -0.00044 0.00031 -0.00012 3.94704 R3 4.28574 0.00032 -0.00053 0.00300 0.00247 4.28821 A1 2.08921 0.00033 0.00265 0.00105 0.00370 2.09291 A2 2.09687 -0.00016 -0.00134 -0.00053 -0.00187 2.09501 A3 2.09710 -0.00016 -0.00131 -0.00052 -0.00183 2.09526 D1 3.14140 0.00001 -0.00013 0.00076 0.00063 -3.14115 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000197 0.000300 YES Maximum Displacement 0.003805 0.001800 NO RMS Displacement 0.002809 0.001200 NO Predicted change in Energy=-1.302027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.224769 0.402936 0.017249 2 17 0 -3.223555 2.237086 -0.019115 3 17 0 -3.316693 -1.377282 0.050723 4 35 0 0.043706 0.344787 0.019516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088781 0.000000 3 Cl 2.088683 3.616243 0.000000 4 Br 2.269221 3.775882 3.776080 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2102971 1.2061044 0.7803091 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 208.8454429442 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= -0.000108 0.000013 -0.000103 Rot= 1.000000 0.000000 -0.000006 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2825686. 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) = -1176.19013709 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000002376 0.000000259 -0.000009491 2 17 -0.000013522 0.000038352 0.000001824 3 17 -0.000017224 -0.000036950 0.000002693 4 35 0.000028370 -0.000001660 0.000004974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038352 RMS 0.000018829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040558 RMS 0.000025360 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= -1.37D-06 DEPred=-1.30D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-03 DXNew= 5.0454D-01 1.5601D-02 Trust test= 1.05D+00 RLast= 5.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25884 R2 -0.00053 0.25890 R3 0.00040 0.00038 0.14440 A1 0.00856 0.00855 -0.01080 0.14443 A2 -0.00432 -0.00432 0.00542 0.05325 0.22314 A3 -0.00424 -0.00424 0.00537 0.05233 -0.02639 D1 -0.00020 -0.00020 0.00068 0.00122 -0.00062 A3 D1 A3 0.22406 D1 -0.00060 0.02596 ITU= 1 1 1 1 0 Eigenvalues --- 0.02592 0.08732 0.14745 0.25000 0.25939 Eigenvalues --- 0.25965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.03022143D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08321 -0.09677 0.01356 Iteration 1 RMS(Cart)= 0.00024442 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94722 0.00004 0.00002 0.00013 0.00015 3.94737 R2 3.94704 0.00004 0.00002 0.00013 0.00015 3.94719 R3 4.28821 0.00003 0.00024 -0.00002 0.00022 4.28843 A1 2.09291 0.00001 0.00013 0.00003 0.00016 2.09308 A2 2.09501 -0.00001 -0.00007 -0.00001 -0.00008 2.09492 A3 2.09526 -0.00001 -0.00007 -0.00002 -0.00008 2.09518 D1 -3.14115 -0.00001 0.00006 -0.00052 -0.00046 3.14157 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.323149D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0888 -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) 119.9152 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.035 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.224769 0.402936 0.017249 2 17 0 -3.223555 2.237086 -0.019115 3 17 0 -3.316693 -1.377282 0.050723 4 35 0 0.043706 0.344787 0.019516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088781 0.000000 3 Cl 2.088683 3.616243 0.000000 4 Br 2.269221 3.775882 3.776080 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2102971 1.2061044 0.7803091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53980-101.53978 -56.14790 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23334 -7.23331 -7.22903 -7.22900 -7.22819 Alpha occ. eigenvalues -- -7.22817 -4.23868 -2.79421 -2.79025 -2.78977 Alpha occ. eigenvalues -- -0.84472 -0.83299 -0.78131 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39279 -0.36953 -0.35309 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31724 Alpha virt. eigenvalues -- -0.07135 -0.05943 0.04786 0.05087 0.08904 Alpha virt. eigenvalues -- 0.14390 0.16491 0.17417 0.33290 0.33740 Alpha virt. eigenvalues -- 0.36289 0.37750 0.37988 0.45469 0.45953 Alpha virt. eigenvalues -- 0.46149 0.48498 0.53258 0.55051 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61721 0.62010 0.65784 0.84727 Alpha virt. eigenvalues -- 0.84885 0.84919 0.85562 0.89729 0.91334 Alpha virt. eigenvalues -- 0.95096 0.99838 1.19932 1.27351 19.06155 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271569 0.385556 0.385585 0.419480 2 Cl 0.385556 16.844274 -0.019485 -0.019457 3 Cl 0.385585 -0.019485 16.844158 -0.019445 4 Br 0.419480 -0.019457 -0.019445 6.775530 Mulliken charges: 1 1 Al 0.537810 2 Cl -0.190889 3 Cl -0.190813 4 Br -0.156108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537810 2 Cl -0.190889 3 Cl -0.190813 4 Br -0.156108 Electronic spatial extent (au): = 2079.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1130 Y= 0.0020 Z= 0.0010 Tot= 0.1130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4489 YY= -56.7459 ZZ= -49.5860 XY= -0.0446 XZ= -0.0090 YZ= 0.1390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1886 YY= -2.4857 ZZ= 4.6743 XY= -0.0446 XZ= -0.0090 YZ= 0.1390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 351.2822 YYY= -68.0709 ZZZ= -2.5604 XYY= 119.1834 XXY= -22.4297 XXZ= -0.9488 XZZ= 101.6901 YZZ= -19.7590 YYZ= -0.8619 XYZ= -0.3423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.4154 YYYY= -618.4215 ZZZZ= -63.5204 XXXY= 141.0122 XXXZ= 5.7674 YYYX= 144.7550 YYYZ= 3.6228 ZZZX= 5.0163 ZZZY= 3.9418 XXYY= -470.5271 XXZZ= -337.6451 YYZZ= -114.5125 XXYZ= 2.0219 YYXZ= 1.6967 ZZXY= 41.0899 N-N= 2.088454429442D+02 E-N=-3.210452862879D+03 KE= 1.164928580572D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\26-Jan-2014\ 0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\ECN_A lCl2Br_Gen\\0,1\Al,-2.2247686092,0.4029361679,0.0172489719\Cl,-3.22355 54185,2.2370864328,-0.0191151456\Cl,-3.3166932513,-1.3772820728,0.0507 234781\Br,0.043706279,0.3447874721,0.0195156956\\Version=ES64L-G09RevD .01\HF=-1176.1901371\RMSD=6.286e-09\RMSF=1.883e-05\Dipole=-0.0444429,0 .0008028,0.0004041\Quadrupole=-1.6271791,-1.8480223,3.4752015,-0.03313 78,-0.0067223,0.1033485\PG=C01 [X(Al1Br1Cl2)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:27:37 2014.