Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3996. 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: EM64W-G09RevD.01 13-Apr-2013 04-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_monomer.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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; --------- v_monomer --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5015 Cl 0. 1.79112 -1.58091 Cl 0. -1.79112 -1.58091 Br 0. 0. 1.72201 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) 2.0912 estimate D2E/DX2 ! ! R3 R(1,4) 2.2235 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8499 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0751 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0751 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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 0.000000 0.000000 -0.501495 2 17 0 0.000000 1.791121 -1.580905 3 17 0 0.000000 -1.791121 -1.580905 4 35 0 0.000000 0.000000 1.722006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091229 0.000000 3 Cl 2.091229 3.582242 0.000000 4 Br 2.223501 3.757304 3.757304 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501495 2 17 0 0.000000 1.791121 -1.580905 3 17 0 0.000000 -1.791121 -1.580905 4 35 0 0.000000 0.000000 1.722006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2524542 1.2183587 0.7906785 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 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.7152532566 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.62D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.18953385 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53713-101.53713 -56.14478 -9.47109 -9.47108 Alpha occ. eigenvalues -- -7.23066 -7.23063 -7.22639 -7.22638 -7.22554 Alpha occ. eigenvalues -- -7.22553 -4.23641 -2.79183 -2.78807 -2.78743 Alpha occ. eigenvalues -- -0.84256 -0.83013 -0.78831 -0.46733 -0.40529 Alpha occ. eigenvalues -- -0.39541 -0.36821 -0.35273 -0.34841 -0.34574 Alpha occ. eigenvalues -- -0.33192 -0.32049 Alpha virt. eigenvalues -- -0.06731 -0.05730 0.04776 0.05591 0.08972 Alpha virt. eigenvalues -- 0.14383 0.16978 0.17264 0.33452 0.33903 Alpha virt. eigenvalues -- 0.36468 0.36922 0.38145 0.45779 0.46048 Alpha virt. eigenvalues -- 0.46425 0.48237 0.53122 0.55118 0.55987 Alpha virt. eigenvalues -- 0.59826 0.62433 0.62485 0.66200 0.84978 Alpha virt. eigenvalues -- 0.85158 0.85172 0.85841 0.89482 0.91770 Alpha virt. eigenvalues -- 0.94995 1.00358 1.19651 1.27733 19.10980 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.272247 0.385899 0.385899 0.434740 2 Cl 0.385899 16.851359 -0.021527 -0.019605 3 Cl 0.385899 -0.021527 16.851359 -0.019605 4 Br 0.434740 -0.019605 -0.019605 6.733434 Mulliken charges: 1 1 Al 0.521215 2 Cl -0.196126 3 Cl -0.196126 4 Br -0.128963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.521215 2 Cl -0.196126 3 Cl -0.196126 4 Br -0.128963 Electronic spatial extent (au): = 900.0205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2254 Tot= 0.2254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5194 YY= -56.8186 ZZ= -56.7503 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8434 YY= -2.4558 ZZ= -2.3876 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.7102 XYY= 0.0000 XXY= 0.0000 XXZ= 18.0730 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.5636 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0341 YYYY= -556.9731 ZZZZ= -732.0109 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1111 XXZZ= -134.3686 YYZZ= -218.1703 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.097152532566D+02 E-N=-3.212290047741D+03 KE= 1.164962231059D+03 Symmetry A1 KE= 6.168799324147D+02 Symmetry A2 KE= 4.563253520694D+01 Symmetry B1 KE= 6.619159124613D+01 Symmetry B2 KE= 4.362581721912D+02 4 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=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 13 0.000000000 0.000000000 -0.014496420 2 17 0.000000000 0.000414305 0.000876573 3 17 0.000000000 -0.000414305 0.000876573 4 35 0.000000000 0.000000000 0.012743273 ------------------------------------------------------------------- Cartesian Forces: Max 0.014496420 RMS 0.005585825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012743273 RMS 0.004958368 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 0.25936 R2 0.00000 0.25936 R3 0.00000 0.00000 0.12895 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 0.02575 ITU= 0 Eigenvalues --- 0.02575 0.12895 0.25000 0.25000 0.25936 Eigenvalues --- 0.25936 RFO step: Lambda=-1.28556429D-03 EMin= 2.57537840D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02924458 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.78D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95185 -0.00010 0.00000 -0.00037 -0.00037 3.95148 R2 3.95185 -0.00010 0.00000 -0.00037 -0.00037 3.95148 R3 4.20181 0.01274 0.00000 0.09785 0.09785 4.29966 A1 2.05687 0.00254 0.00000 0.01011 0.01011 2.06698 A2 2.11316 -0.00127 0.00000 -0.00506 -0.00506 2.10810 A3 2.11316 -0.00127 0.00000 -0.00506 -0.00506 2.10810 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012743 0.000450 NO RMS Force 0.004958 0.000300 NO Maximum Displacement 0.064721 0.001800 NO RMS Displacement 0.029237 0.001200 NO Predicted change in Energy=-6.490348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519026 2 17 0 0.000000 1.796386 -1.589264 3 17 0 0.000000 -1.796386 -1.589264 4 35 0 0.000000 0.000000 1.756255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091031 0.000000 3 Cl 2.091031 3.592772 0.000000 4 Br 2.275281 3.797302 3.797302 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.527400 2 17 0 0.000000 1.796386 -1.597637 3 17 0 0.000000 -1.796386 -1.597637 4 35 0 0.000000 0.000000 1.747882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2392698 1.1854892 0.7751290 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.7547842619 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.63D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_monomer.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.19007654 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 4 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=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 13 0.000000000 0.000000000 -0.000279235 2 17 0.000000000 -0.000046885 0.001095931 3 17 0.000000000 0.000046885 0.001095931 4 35 0.000000000 0.000000000 -0.001912626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912626 RMS 0.000715462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417006 RMS 0.001370292 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= -5.43D-04 DEPred=-6.49D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 9.86D-02 DXNew= 5.0454D-01 2.9590D-01 Trust test= 8.36D-01 RLast= 9.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25953 R2 0.00017 0.25953 R3 0.00610 0.00610 0.15351 A1 0.00024 0.00024 -0.02379 0.24499 A2 -0.00012 -0.00012 0.01189 0.00251 0.24875 A3 -0.00012 -0.00012 0.01189 0.00251 -0.00125 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24875 D1 0.00000 0.02575 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02575 0.14421 0.25000 0.25073 0.25936 Eigenvalues --- 0.26076 RFO step: Lambda=-3.83936980D-05 EMin= 2.57537840D-02 Quartic linear search produced a step of -0.11504. Iteration 1 RMS(Cart)= 0.00950262 RMS(Int)= 0.00002058 Iteration 2 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95148 -0.00060 0.00004 -0.00210 -0.00206 3.94942 R2 3.95148 -0.00060 0.00004 -0.00210 -0.00206 3.94942 R3 4.29966 -0.00191 -0.01126 0.00002 -0.01124 4.28842 A1 2.06698 0.00242 -0.00116 0.00997 0.00880 2.07578 A2 2.10810 -0.00121 0.00058 -0.00498 -0.00440 2.10370 A3 2.10810 -0.00121 0.00058 -0.00498 -0.00440 2.10370 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.016433 0.001800 NO RMS Displacement 0.009498 0.001200 NO Predicted change in Energy=-2.719734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.521775 2 17 0 0.000000 1.800140 -1.583542 3 17 0 0.000000 -1.800140 -1.583542 4 35 0 0.000000 0.000000 1.747559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089941 0.000000 3 Cl 2.089941 3.600280 0.000000 4 Br 2.269334 3.786388 3.786388 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.528373 2 17 0 0.000000 1.800140 -1.590140 3 17 0 0.000000 -1.800140 -1.590140 4 35 0 0.000000 0.000000 1.740960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2299401 1.1954237 0.7782307 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8754329791 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.64D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_monomer.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.19011655 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0097 4 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=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 13 0.000000000 0.000000000 -0.001018844 2 17 0.000000000 0.000085975 0.000629109 3 17 0.000000000 -0.000085975 0.000629109 4 35 0.000000000 0.000000000 -0.000239375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018844 RMS 0.000398087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001541727 RMS 0.000731269 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= -4.00D-05 DEPred=-2.72D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7533D-02 Trust test= 1.47D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25727 R2 -0.00210 0.25727 R3 0.00358 0.00358 0.15973 A1 0.01593 0.01593 0.01036 0.16341 A2 -0.00796 -0.00796 -0.00518 0.04330 0.22835 A3 -0.00796 -0.00796 -0.00518 0.04330 -0.02165 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22835 D1 0.00000 0.02575 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02575 0.11192 0.16196 0.25000 0.25936 Eigenvalues --- 0.26113 RFO step: Lambda=-1.50521614D-05 EMin= 2.57537840D-02 Quartic linear search produced a step of 0.74620. Iteration 1 RMS(Cart)= 0.01150659 RMS(Int)= 0.00004860 Iteration 2 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.83D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94942 -0.00025 -0.00154 -0.00065 -0.00218 3.94723 R2 3.94942 -0.00025 -0.00154 -0.00065 -0.00218 3.94723 R3 4.28842 -0.00024 -0.00839 0.00575 -0.00263 4.28579 A1 2.07578 0.00154 0.00657 0.00698 0.01355 2.08934 A2 2.10370 -0.00077 -0.00328 -0.00349 -0.00678 2.09692 A3 2.10370 -0.00077 -0.00328 -0.00349 -0.00678 2.09692 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.014070 0.001800 NO RMS Displacement 0.011492 0.001200 NO Predicted change in Energy=-1.665484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.527827 2 17 0 0.000000 1.806293 -1.576793 3 17 0 0.000000 -1.806293 -1.576793 4 35 0 0.000000 0.000000 1.740113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088785 0.000000 3 Cl 2.088785 3.612586 0.000000 4 Br 2.267940 3.776845 3.776845 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.533086 2 17 0 0.000000 1.806293 -1.582052 3 17 0 0.000000 -1.806293 -1.582052 4 35 0 0.000000 0.000000 1.734854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2147735 1.2049105 0.7803656 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8897384384 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.66D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_monomer.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.19013568 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0097 4 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=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 13 0.000000000 0.000000000 -0.000463937 2 17 0.000000000 0.000112680 0.000071964 3 17 0.000000000 -0.000112680 0.000071964 4 35 0.000000000 0.000000000 0.000320009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463937 RMS 0.000171609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320009 RMS 0.000191447 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= -1.91D-05 DEPred=-1.67D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 5.0454D-01 5.1256D-02 Trust test= 1.15D+00 RLast= 1.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25911 R2 -0.00026 0.25911 R3 0.00518 0.00518 0.14834 A1 0.01339 0.01339 -0.00719 0.14575 A2 -0.00669 -0.00669 0.00360 0.05213 0.22394 A3 -0.00669 -0.00669 0.00360 0.05213 -0.02606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22394 D1 0.00000 0.02575 ITU= 1 1 1 0 Eigenvalues --- 0.02575 0.08883 0.14961 0.25000 0.25936 Eigenvalues --- 0.26237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.80070443D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18870 -0.18870 Iteration 1 RMS(Cart)= 0.00268846 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94723 0.00006 -0.00041 0.00033 -0.00009 3.94714 R2 3.94723 0.00006 -0.00041 0.00033 -0.00009 3.94714 R3 4.28579 0.00032 -0.00050 0.00292 0.00242 4.28821 A1 2.08934 0.00031 0.00256 0.00099 0.00355 2.09289 A2 2.09692 -0.00016 -0.00128 -0.00050 -0.00178 2.09515 A3 2.09692 -0.00016 -0.00128 -0.00050 -0.00178 2.09515 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000191 0.000300 YES Maximum Displacement 0.003659 0.001800 NO RMS Displacement 0.002687 0.001200 NO Predicted change in Energy=-1.214776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.529763 2 17 0 0.000000 1.808113 -1.575497 3 17 0 0.000000 -1.808113 -1.575497 4 35 0 0.000000 0.000000 1.739459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088739 0.000000 3 Cl 2.088739 3.616225 0.000000 4 Br 2.269222 3.776004 3.776004 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.534973 2 17 0 0.000000 1.808113 -1.580707 3 17 0 0.000000 -1.808113 -1.580707 4 35 0 0.000000 0.000000 1.734249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2103182 1.2060843 0.7803033 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8450510383 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_monomer.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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=0.59D-08 -V/T= 2.0097 4 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=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 13 0.000000000 0.000000000 0.000002721 2 17 0.000000000 0.000037076 -0.000015098 3 17 0.000000000 -0.000037076 -0.000015098 4 35 0.000000000 0.000000000 0.000027475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037076 RMS 0.000018183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039653 RMS 0.000024533 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= -1.28D-06 DEPred=-1.21D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-03 DXNew= 5.0454D-01 1.4937D-02 Trust test= 1.06D+00 RLast= 4.98D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25865 R2 -0.00072 0.25865 R3 0.00009 0.00009 0.14448 A1 0.00824 0.00824 -0.01076 0.14449 A2 -0.00412 -0.00412 0.00538 0.05276 0.22362 A3 -0.00412 -0.00412 0.00538 0.05276 -0.02638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22362 D1 0.00000 0.02575 ITU= 1 1 1 1 0 Eigenvalues --- 0.02575 0.08748 0.14750 0.25000 0.25915 Eigenvalues --- 0.25936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09427 -0.10944 0.01517 Iteration 1 RMS(Cart)= 0.00016461 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94714 0.00004 0.00002 0.00013 0.00015 3.94730 R2 3.94714 0.00004 0.00002 0.00013 0.00015 3.94730 R3 4.28821 0.00003 0.00027 -0.00006 0.00021 4.28842 A1 2.09289 0.00001 0.00013 0.00002 0.00015 2.09304 A2 2.09515 -0.00001 -0.00006 -0.00001 -0.00008 2.09507 A3 2.09515 -0.00001 -0.00006 -0.00001 -0.00008 2.09507 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.032477D-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) 119.9136 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0432 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0432 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.529763 2 17 0 0.000000 1.808113 -1.575497 3 17 0 0.000000 -1.808113 -1.575497 4 35 0 0.000000 0.000000 1.739459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088739 0.000000 3 Cl 2.088739 3.616225 0.000000 4 Br 2.269222 3.776004 3.776004 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.534973 2 17 0 0.000000 1.808113 -1.580707 3 17 0 0.000000 -1.808113 -1.580707 4 35 0 0.000000 0.000000 1.734249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2103182 1.2060843 0.7803033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. 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 -- -0.32705 -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 0.53258 0.55051 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61720 0.62010 0.65784 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 0.385568 0.385568 0.419480 2 Cl 0.385568 16.844224 -0.019486 -0.019450 3 Cl 0.385568 -0.019486 16.844224 -0.019450 4 Br 0.419480 -0.019450 -0.019450 6.775526 Mulliken charges: 1 1 Al 0.537817 2 Cl -0.190856 3 Cl -0.190856 4 Br -0.156105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537817 2 Cl -0.190856 3 Cl -0.190856 4 Br -0.156105 Electronic spatial extent (au): = 910.0953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1128 Tot= 0.1128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5834 YY= -56.7502 ZZ= -56.8310 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8048 YY= -2.3620 ZZ= -2.4428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1443 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8963 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3140 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2401 YYYY= -564.0734 ZZZZ= -739.3937 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6116 XXZZ= -135.5289 YYZZ= -220.8448 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088450510383D+02 E-N=-3.210452062469D+03 KE= 1.164928554547D+03 Symmetry A1 KE= 6.168583260800D+02 Symmetry A2 KE= 4.563138251540D+01 Symmetry B1 KE= 6.619379411882D+01 Symmetry B2 KE= 4.362450518330D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FOpt|RB3LYP|Gen|Al1Br1Cl2|VN616|04-May- 2018|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||v_monom er||0,1|Al,0.,0.,-0.5297632616|Cl,0.,1.8081127433,-1.5754971842|Cl,0., -1.8081127433,-1.5754971842|Br,0.,0.,1.7394586299||Version=EM64W-G09Re vD.01|State=1-A1|HF=-1176.190137|RMSD=5.888e-009|RMSF=1.818e-005|Dipol e=0.,0.,-0.0443865|Quadrupole=3.5722511,-1.7560916,-1.8161595,0.,0.,0. |PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 14:15:59 2018.