Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046670/Gau-11411.inp" -scrdir="/home/scan-user-1/run/10046670/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11412. 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 2-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1657303.cx1/rwf ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00005 0. Br -1.34956 -1.34208 0. Br -0.48752 1.83985 0. Br 1.83708 -0.49778 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9033 estimate D2E/DX2 ! ! R2 R(1,3) 1.9033 estimate D2E/DX2 ! ! R3 R(1,4) 1.9033 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0005 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9961 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0035 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 5 0 0.000000 0.000045 0.000000 2 35 0 -1.349561 -1.342081 0.000000 3 35 0 -0.487516 1.839851 0.000000 4 35 0 1.837077 -0.497776 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.903317 0.000000 3 Br 1.903302 3.296637 0.000000 4 Br 1.903333 3.296591 3.296700 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000045 0.000000 2 35 0 -1.349561 -1.342081 0.000000 3 35 0 -0.487516 1.839851 0.000000 4 35 0 1.837077 -0.497776 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785343 1.1784437 0.5892445 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 5 No pseudopotential on this center. 2 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 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.7894766864 Hartrees. 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.04D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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) = -64.4353163485 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.7114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89016 -0.84276 -0.79252 -0.79251 -0.50764 Alpha occ. eigenvalues -- -0.42650 -0.42649 -0.38347 -0.32554 -0.32554 Alpha occ. eigenvalues -- -0.32040 -0.32040 -0.29406 Alpha virt. eigenvalues -- -0.07974 0.00528 0.08213 0.08214 0.39479 Alpha virt. eigenvalues -- 0.40565 0.40567 0.43924 0.45848 0.45849 Alpha virt. eigenvalues -- 0.46353 0.51093 0.51093 0.51368 0.51371 Alpha virt. eigenvalues -- 0.51757 0.58308 1.16055 1.16056 1.35283 Alpha virt. eigenvalues -- 1.37324 1.37325 18.87302 19.22435 19.22442 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.918565 0.369719 0.369704 0.369698 2 Br 0.369719 6.789557 -0.084245 -0.084256 3 Br 0.369704 -0.084245 6.789533 -0.084232 4 Br 0.369698 -0.084256 -0.084232 6.789570 Mulliken charges: 1 1 B -0.027686 2 Br 0.009226 3 Br 0.009241 4 Br 0.009219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.027686 2 Br 0.009226 3 Br 0.009241 4 Br 0.009219 Electronic spatial extent (au): = 385.6688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5562 YY= -51.5557 ZZ= -50.2222 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4449 YY= -0.4443 ZZ= 0.8892 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6512 YYY= 2.6964 ZZZ= 0.0000 XYY= -2.6522 XXY= -2.6968 XXZ= 0.0000 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.3211 YYYY= -534.3309 ZZZZ= -69.1101 XXXY= 0.0057 XXXZ= 0.0000 YYYX= 0.0066 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.1073 XXZZ= -104.0655 YYZZ= -104.0677 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0026 N-N= 5.278947668639D+01 E-N=-2.399473281488D+02 KE= 3.765030856408D+01 Symmetry A' KE= 3.377142260184D+01 Symmetry A" KE= 3.878885962238D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000008806 -0.000021285 0.000000000 2 35 -0.009448843 -0.009390703 0.000000000 3 35 -0.003413812 0.012896131 0.000000000 4 35 0.012871462 -0.003484143 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012896131 RMS 0.006666112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013340326 RMS 0.008727986 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 0.18090 R2 0.00000 0.18091 R3 0.00000 0.00000 0.18089 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 0.00327 ITU= 0 Eigenvalues --- 0.00327 0.18089 0.18090 0.18091 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.90123662D-03 EMin= 3.26651339D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04748660 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59675 0.01332 0.00000 0.07248 0.07248 3.66923 R2 3.59672 0.01334 0.00000 0.07258 0.07258 3.66930 R3 3.59678 0.01333 0.00000 0.07255 0.07255 3.66933 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09433 0.00001 0.00000 0.00004 0.00004 2.09436 A3 2.09446 -0.00001 0.00000 -0.00003 -0.00003 2.09442 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013340 0.000450 NO RMS Force 0.008728 0.000300 NO Maximum Displacement 0.070115 0.001800 NO RMS Displacement 0.047487 0.001200 NO Predicted change in Energy=-1.473516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000009 0.000018 0.000000 2 35 0 -1.376785 -1.369134 0.000000 3 35 0 -0.497344 1.876954 0.000000 4 35 0 1.874138 -0.507800 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.941672 0.000000 3 Br 1.941709 3.363109 0.000000 4 Br 1.941727 3.363092 3.363180 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000015 0.000000 2 35 0 -1.941647 0.009740 0.000000 3 35 0 0.979269 1.676698 0.000000 4 35 0 0.962378 -1.686440 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1323914 1.1323190 0.5661776 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.7458979506 Hartrees. 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.31D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923452 0.000000 0.000000 0.383714 Ang= 45.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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) = -64.4363844998 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.7166 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000972 -0.000005518 0.000000000 2 35 0.002179945 0.002167380 0.000000000 3 35 0.000796889 -0.002979488 0.000000000 4 35 -0.002977806 0.000817625 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979488 RMS 0.001541048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003087998 RMS 0.002017723 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= -1.07D-03 DEPred=-1.47D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7691D-01 Trust test= 7.25D-01 RLast= 1.26D-01 DXMaxT set to 3.77D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19595 R2 0.01510 0.19606 R3 0.01512 0.01517 0.19608 A1 -0.00004 -0.00004 -0.00004 0.25000 A2 -0.00006 -0.00006 -0.00006 0.00000 0.25000 A3 0.00010 0.00010 0.00010 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00327 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.18089 0.18090 0.22629 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 3.26651339D-03 Quartic linear search produced a step of -0.20035. Iteration 1 RMS(Cart)= 0.00951403 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66923 -0.00307 -0.01452 0.00002 -0.01450 3.65473 R2 3.66930 -0.00308 -0.01454 0.00000 -0.01454 3.65476 R3 3.66933 -0.00309 -0.01454 -0.00002 -0.01456 3.65477 A1 2.09440 0.00001 0.00000 0.00003 0.00003 2.09443 A2 2.09436 0.00001 -0.00001 0.00005 0.00004 2.09440 A3 2.09442 -0.00002 0.00001 -0.00008 -0.00007 2.09435 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.014061 0.001800 NO RMS Displacement 0.009514 0.001200 NO Predicted change in Energy=-6.268591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000021 0.000000 0.000000 2 35 0 -1.371362 -1.363738 0.000000 3 35 0 -0.495325 1.869514 0.000000 4 35 0 1.866707 -0.505737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934001 0.000000 3 Br 1.934013 3.349830 0.000000 4 Br 1.934022 3.349814 3.349777 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 35 0 -0.659824 1.817993 0.000000 3 35 0 1.904316 -0.337593 0.000000 4 35 0 -1.244492 -1.480404 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413997 1.1413571 0.5706892 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9516582279 Hartrees. 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.820328 0.000000 0.000000 0.571893 Ang= 69.76 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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) = -64.4364542235 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.7156 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000007112 0.000010193 0.000000000 2 35 0.000017904 0.000016432 0.000000000 3 35 0.000002065 -0.000035933 0.000000000 4 35 -0.000027081 0.000009308 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035933 RMS 0.000015439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035264 RMS 0.000019822 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= -6.97D-05 DEPred=-6.27D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 6.3389D-01 7.5514D-02 Trust test= 1.11D+00 RLast= 2.52D-02 DXMaxT set to 3.77D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19078 R2 0.00968 0.19037 R3 0.00985 0.00964 0.19070 A1 -0.00022 -0.00022 -0.00022 0.25000 A2 -0.00003 -0.00003 -0.00003 0.00000 0.25000 A3 0.00025 0.00025 0.00025 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00327 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.18089 0.18090 0.21005 0.25000 Eigenvalues --- 0.25001 RFO step: Lambda= 0.00000000D+00 EMin= 3.26651339D-03 Quartic linear search produced a step of 0.00884. Iteration 1 RMS(Cart)= 0.00008843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65473 -0.00002 -0.00013 0.00003 -0.00010 3.65463 R2 3.65476 -0.00004 -0.00013 -0.00003 -0.00016 3.65459 R3 3.65477 -0.00003 -0.00013 0.00000 -0.00012 3.65465 A1 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09441 A3 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-6.499966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0005 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9976 -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 5 0 -0.000021 0.000000 0.000000 2 35 0 -1.371362 -1.363738 0.000000 3 35 0 -0.495325 1.869514 0.000000 4 35 0 1.866707 -0.505737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934001 0.000000 3 Br 1.934013 3.349830 0.000000 4 Br 1.934022 3.349814 3.349777 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 35 0 -0.659824 1.817993 0.000000 3 35 0 1.904316 -0.337593 0.000000 4 35 0 -1.244492 -1.480404 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413997 1.1413571 0.5706892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89865 -0.83671 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37926 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29606 Alpha virt. eigenvalues -- -0.08465 -0.00987 0.07168 0.07168 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40502 0.44411 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50985 0.50985 0.51791 0.52342 Alpha virt. eigenvalues -- 0.52344 0.58322 1.16386 1.16387 1.33978 Alpha virt. eigenvalues -- 1.35893 1.35893 18.82978 19.13236 19.13241 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922185 0.360623 0.360651 0.360630 2 Br 0.360623 6.790194 -0.076088 -0.076090 3 Br 0.360651 -0.076088 6.790168 -0.076099 4 Br 0.360630 -0.076090 -0.076099 6.790197 Mulliken charges: 1 1 B -0.004089 2 Br 0.001360 3 Br 0.001368 4 Br 0.001361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004089 2 Br 0.001360 3 Br 0.001368 4 Br 0.001361 Electronic spatial extent (au): = 394.7710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6444 YY= -51.6442 ZZ= -50.4077 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4123 YY= -0.4121 ZZ= 0.8244 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5352 YYY= 2.0532 ZZZ= 0.0000 XYY= -3.5346 XXY= -2.0538 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2655 YYYY= -549.2721 ZZZZ= -69.5401 XXXY= 0.0027 XXXZ= 0.0000 YYYX= 0.0039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0897 XXZZ= -107.0292 YYZZ= -107.0305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0013 N-N= 5.195165822794D+01 E-N=-2.382164764065D+02 KE= 3.755887909705D+01 Symmetry A' KE= 3.368785105979D+01 Symmetry A" KE= 3.871028037261D+00 1\1\GINC-CX1-133-1-19\FOpt\RB3LYP\Gen\B1Br3\SCAN-USER-1\02-May-2018\0\ \# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Title Car d Required\\0,1\B,-0.0000207694,0.0000001124,0.\Br,-1.3713617263,-1.36 37383871,0.\Br,-0.4953245381,1.8695138452,0.\Br,1.8667070338,-0.505736 5706,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-64.4364542\RMSD=2.612 e-09\RMSF=1.544e-05\Dipole=-0.0000556,0.0000189,0.\Quadrupole=-0.30642 61,-0.3064751,0.6129011,0.0000945,0.,0.\PG=CS [SG(B1Br3)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed May 2 22:11:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.0000207694,0.0000001124,0. Br,0,-1.3713617263,-1.3637383871,0. Br,0,-0.4953245381,1.8695138452,0. Br,0,1.8667070338,-0.5057365706,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.934 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.934 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0019 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0005 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9976 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000021 0.000000 0.000000 2 35 0 -1.371362 -1.363738 0.000000 3 35 0 -0.495325 1.869514 0.000000 4 35 0 1.866707 -0.505737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934001 0.000000 3 Br 1.934013 3.349830 0.000000 4 Br 1.934022 3.349814 3.349777 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 35 0 -0.659824 1.817993 0.000000 3 35 0 1.904316 -0.337593 0.000000 4 35 0 -1.244492 -1.480404 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413997 1.1413571 0.5706892 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9516582279 Hartrees. 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -64.4364542235 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.7156 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 38 NOA= 13 NOB= 13 NVA= 25 NVB= 25 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1137157. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.17D-15 6.67D-09 XBig12= 6.98D+01 4.39D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-15 6.67D-09 XBig12= 5.77D+00 6.63D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 8.39D-02. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.86D-05 2.65D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 9.12D-05. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.83D-10 5.80D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.45D-13 8.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 46.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89865 -0.83671 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37926 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29606 Alpha virt. eigenvalues -- -0.08465 -0.00987 0.07168 0.07168 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40502 0.44411 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50985 0.50985 0.51791 0.52342 Alpha virt. eigenvalues -- 0.52344 0.58322 1.16386 1.16387 1.33978 Alpha virt. eigenvalues -- 1.35893 1.35893 18.82978 19.13236 19.13241 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922185 0.360623 0.360651 0.360630 2 Br 0.360623 6.790194 -0.076088 -0.076090 3 Br 0.360651 -0.076088 6.790168 -0.076099 4 Br 0.360630 -0.076090 -0.076099 6.790197 Mulliken charges: 1 1 B -0.004089 2 Br 0.001360 3 Br 0.001368 4 Br 0.001361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004089 2 Br 0.001360 3 Br 0.001368 4 Br 0.001361 APT charges: 1 1 B 1.291145 2 Br -0.430383 3 Br -0.430355 4 Br -0.430407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291145 2 Br -0.430383 3 Br -0.430355 4 Br -0.430407 Electronic spatial extent (au): = 394.7710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6444 YY= -51.6442 ZZ= -50.4077 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4123 YY= -0.4121 ZZ= 0.8244 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5352 YYY= 2.0532 ZZZ= 0.0000 XYY= -3.5346 XXY= -2.0538 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2655 YYYY= -549.2721 ZZZZ= -69.5401 XXXY= 0.0027 XXXZ= 0.0000 YYYX= 0.0039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0897 XXZZ= -107.0292 YYZZ= -107.0305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0013 N-N= 5.195165822794D+01 E-N=-2.382164764065D+02 KE= 3.755887909705D+01 Symmetry A' KE= 3.368785105979D+01 Symmetry A" KE= 3.871028037261D+00 Exact polarizability: 62.768 -0.001 62.770 0.000 0.000 14.644 Approx polarizability: 92.070 -0.001 92.073 0.000 0.000 17.347 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0001 0.0001 0.0002 1.4870 2.9978 6.1101 Low frequencies --- 155.9529 156.0205 267.6762 Diagonal vibrational polarizability: 14.8618770 14.8753327 0.6897032 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 155.9529 156.0205 267.6762 Red. masses -- 68.4389 68.4611 78.9183 Frc consts -- 0.9807 0.9819 3.3316 IR Inten -- 0.0848 0.0826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.20 -0.34 0.00 -0.34 0.20 0.00 0.00 0.00 0.00 2 35 0.51 -0.16 0.00 0.19 0.49 0.00 -0.20 0.54 0.00 3 35 -0.09 0.54 0.00 -0.50 -0.11 0.00 0.57 -0.10 0.00 4 35 -0.39 -0.33 0.00 0.37 -0.41 0.00 -0.37 -0.44 0.00 4 5 6 A" A' A' Frequencies -- 377.5030 762.6465 763.0285 Red. masses -- 11.4470 11.7070 11.7063 Frc consts -- 0.9611 4.0118 4.0156 IR Inten -- 3.6523 319.5333 319.4949 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.35 0.93 0.00 0.93 -0.35 0.00 2 35 0.00 0.00 -0.05 0.02 -0.06 0.00 -0.03 0.05 0.00 3 35 0.00 0.00 -0.05 -0.02 -0.01 0.00 -0.08 0.02 0.00 4 35 0.00 0.00 -0.05 -0.05 -0.06 0.00 -0.03 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1581.164941581.224033162.38897 X -0.47455 0.88023 0.00000 Y 0.88023 0.47455 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14140 1.14136 0.57069 Zero-point vibrational energy 14850.6 (Joules/Mol) 3.54938 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.38 224.48 385.13 543.14 1097.28 (Kelvin) 1097.83 Zero-point correction= 0.005656 (Hartree/Particle) Thermal correction to Energy= 0.010729 Thermal correction to Enthalpy= 0.011673 Thermal correction to Gibbs Free Energy= -0.026911 Sum of electronic and zero-point Energies= -64.430798 Sum of electronic and thermal Energies= -64.425726 Sum of electronic and thermal Enthalpies= -64.424782 Sum of electronic and thermal Free Energies= -64.463365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.470 8.336 Vibration 1 0.620 1.896 2.598 Vibration 2 0.620 1.896 2.597 Vibration 3 0.673 1.733 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.238881D+13 12.378181 28.501815 Total V=0 0.954754D+15 14.979892 34.492475 Vib (Bot) 0.154820D-01 -1.810172 -4.168074 Vib (Bot) 1 0.129792D+01 0.113248 0.260762 Vib (Bot) 2 0.129733D+01 0.113051 0.260309 Vib (Bot) 3 0.722850D+00 -0.140952 -0.324554 Vib (Bot) 4 0.479786D+00 -0.318953 -0.734415 Vib (V=0) 0.618784D+01 0.791539 1.822586 Vib (V=0) 1 0.189090D+01 0.276668 0.637051 Vib (V=0) 2 0.189035D+01 0.276542 0.636761 Vib (V=0) 3 0.137893D+01 0.139541 0.321305 Vib (V=0) 4 0.119296D+01 0.076626 0.176438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100656D+07 6.002839 13.822048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000007112 0.000010193 0.000000000 2 35 0.000017904 0.000016433 0.000000000 3 35 0.000002065 -0.000035933 0.000000000 4 35 -0.000027081 0.000009308 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035933 RMS 0.000015440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035264 RMS 0.000019822 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17227 R2 0.02086 0.17226 R3 0.02087 0.02086 0.17225 A1 0.01430 0.01426 -0.02855 0.11800 A2 0.01423 -0.02853 0.01423 -0.05903 0.11813 A3 -0.02853 0.01427 0.01433 -0.05897 -0.05910 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11807 D1 0.00000 0.06313 ITU= 0 Eigenvalues --- 0.06313 0.11946 0.11965 0.20890 0.20899 Eigenvalues --- 0.21399 Angle between quadratic step and forces= 7.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65473 -0.00002 0.00000 -0.00009 -0.00009 3.65464 R2 3.65476 -0.00004 0.00000 -0.00018 -0.00018 3.65458 R3 3.65477 -0.00003 0.00000 -0.00014 -0.00014 3.65463 A1 2.09443 -0.00001 0.00000 -0.00004 -0.00004 2.09438 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09435 0.00001 0.00000 0.00005 0.00005 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-6.605469D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0005 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9976 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-133-1-19\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\02-May-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\T itle Card Required\\0,1\B,-0.0000207694,0.0000001124,0.\Br,-1.37136172 63,-1.3637383871,0.\Br,-0.4953245381,1.8695138452,0.\Br,1.8667070338,- 0.5057365706,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-64.4364542\RM SD=0.000e+00\RMSF=1.544e-05\ZeroPoint=0.0056563\Thermal=0.0107285\Dipo le=-0.0000556,0.0000189,0.\DipoleDeriv=1.837522,-0.0000536,0.,-0.00003 78,1.8373851,0.,0.,0.,0.198527,-0.6149434,-0.4260786,0.,-0.4260018,-0. 6100081,0.,0.,0.,-0.0661978,-0.2422508,0.2110178,0.,0.2110232,-0.98266 89,0.,0.,0.,-0.0661451,-0.9803279,0.2151144,0.,0.2150163,-0.244708,0., 0.,0.,-0.066184\Polar=62.7689117,0.0017914,62.769761,0.,0.,14.6443628\ PG=CS [SG(B1Br3)]\NImag=0\\0.22579424,-0.00001901,0.22603276,0.,0.,0.0 5673520,-0.07556325,-0.05578422,0.,0.09978362,-0.05582585,-0.07507194, 0.,0.07284544,0.09906033,0.,0.,-0.01890632,0.,0.,0.00631306,-0.0267983 5,0.02759891,0.,0.00265624,-0.01112964,0.,0.03610150,0.02763745,-0.123 80687,0.,-0.00606051,-0.02674542,0.,-0.03607202,0.16270068,0.,0.,-0.01 892278,0.,0.,0.00629373,0.,0.,0.00632729,-0.12343264,0.02820432,0.,-0. 02687662,-0.00588996,0.,-0.01195938,0.01449508,0.,0.16226864,0.0282074 1,-0.02715394,0.,-0.01100072,0.00275703,0.,0.01960275,-0.01214838,0.,- 0.03680944,0.03654529,0.,0.,-0.01890610,0.,0.,0.00629952,0.,0.,0.00630 175,0.,0.,0.00630483\\-0.00000711,-0.00001019,0.,-0.00001790,-0.000016 43,0.,-0.00000207,0.00003593,0.,0.00002708,-0.00000931,0.\\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 17.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed May 2 22:11:18 2018.