Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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. 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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 08-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- PS817_NI3_OPT ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11931 I 0. 1.86868 -0.67375 I 1.61832 -0.93434 -0.67375 I -1.61832 -0.93434 -0.67375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7277 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7277 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7277 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.8307 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 7 0 0.000000 0.000000 0.119305 2 53 0 0.000000 1.868678 -0.673754 3 53 0 1.618323 -0.934338 -0.673754 4 53 0 -1.618323 -0.934338 -0.673754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.236645 0.000000 4 I 2.030000 3.236645 3.236646 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.759617 2 53 0 0.000000 1.868678 -0.033442 3 53 0 1.618322 -0.934339 -0.033442 4 53 0 -1.618322 -0.934339 -0.033442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7507221 0.7507221 0.3801581 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 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 62.3535928491 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 6 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= 7.38D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.7761289659 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44324 -0.94245 -0.71522 -0.71522 -0.62534 Alpha occ. eigenvalues -- -0.44591 -0.44591 -0.40899 -0.31515 -0.31515 Alpha occ. eigenvalues -- -0.27219 -0.27219 -0.25858 -0.25494 Alpha virt. eigenvalues -- -0.14331 -0.06045 -0.06045 0.32497 0.32497 Alpha virt. eigenvalues -- 0.33981 0.37706 0.37706 0.40389 0.40389 Alpha virt. eigenvalues -- 0.40920 0.43008 0.69756 0.76732 0.76732 Alpha virt. eigenvalues -- 1.07744 1.59120 1.59120 1.65838 1.73844 Alpha virt. eigenvalues -- 1.73844 8.47644 10.51438 10.51438 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871176 0.054361 0.054361 0.054361 2 I 0.054361 6.842215 -0.120665 -0.120665 3 I 0.054361 -0.120665 6.842215 -0.120665 4 I 0.054361 -0.120665 -0.120665 6.842215 Mulliken charges: 1 1 N -1.034260 2 I 0.344753 3 I 0.344753 4 I 0.344753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034260 2 I 0.344753 3 I 0.344753 4 I 0.344753 Electronic spatial extent (au): = 420.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8625 Tot= 1.8625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7322 YY= -62.7322 ZZ= -68.0379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7686 YY= 1.7686 ZZ= -3.5371 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0479 ZZZ= -10.0747 XYY= 0.0000 XXY= -13.0479 XXZ= -10.9799 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9799 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3036 YYYY= -684.3036 ZZZZ= -136.0710 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.9056 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1012 XXZZ= -144.6637 YYZZ= -144.6637 XXYZ= 13.9056 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235359284913D+01 E-N=-3.176589928764D+02 KE= 6.418279649325D+01 Symmetry A' KE= 5.792810942490D+01 Symmetry A" KE= 6.254687068354D+00 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.013117957 2 53 0.000000010 0.065056462 -0.004372652 3 53 0.056340544 -0.032528239 -0.004372652 4 53 -0.056340554 -0.032528223 -0.004372652 ------------------------------------------------------------------- Cartesian Forces: Max 0.065056462 RMS 0.032820815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061594752 RMS 0.052924452 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 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 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 0.00230 ITU= 0 Eigenvalues --- 0.09761 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.27493544D-02 EMin= 9.76091740D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.18246233 RMS(Int)= 0.01014710 Iteration 2 RMS(Cart)= 0.00784387 RMS(Int)= 0.00767115 Iteration 3 RMS(Cart)= 0.00019618 RMS(Int)= 0.00767030 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00767030 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00767030 ClnCor: largest displacement from symmetrization is 3.89D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06159 0.00000 0.14200 0.13077 3.96691 R2 3.83614 0.06159 0.00000 0.14200 0.13077 3.96691 R3 3.83614 0.06159 0.00000 0.14200 0.13077 3.96691 A1 1.84530 0.01169 0.00000 0.07650 0.08630 1.93160 A2 1.84530 0.05033 0.00000 0.10805 0.08630 1.93160 A3 1.84530 0.05033 0.00000 0.10805 0.08630 1.93160 D1 1.95182 0.05497 0.00000 0.17555 0.19616 2.14797 Item Value Threshold Converged? Maximum Force 0.061595 0.000450 NO RMS Force 0.052924 0.000300 NO Maximum Displacement 0.236268 0.001800 NO RMS Displacement 0.176069 0.001200 NO Predicted change in Energy=-3.752007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.016089 2 53 0 0.000000 1.993706 -0.641006 3 53 0 1.726599 -0.996852 -0.641006 4 53 0 -1.726599 -0.996852 -0.641006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099198 0.000000 3 I 2.099198 3.453199 0.000000 4 I 2.099198 3.453199 3.453199 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.629385 2 53 0 0.000000 1.993705 -0.027709 3 53 0 1.726599 -0.996853 -0.027709 4 53 0 -1.726599 -0.996853 -0.027709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6628368 0.6628368 0.3339728 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 59.5832187410 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 6 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= 8.03D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) 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) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1163618. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8034456288 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.3890 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.010302979 2 53 0.000000003 0.022778163 -0.003434326 3 53 0.019726466 -0.011389084 -0.003434326 4 53 -0.019726469 -0.011389078 -0.003434326 ------------------------------------------------------------------- Cartesian Forces: Max 0.022778163 RMS 0.011895620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022708488 RMS 0.016087525 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= -2.73D-02 DEPred=-3.75D-02 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0045D+00 Trust test= 7.28D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18087 R2 0.01378 0.18087 R3 0.01378 0.01378 0.18087 A1 -0.01993 -0.01993 -0.01993 0.22099 A2 0.01865 0.01865 0.01865 -0.01828 0.27394 A3 0.01865 0.01865 0.01865 -0.01828 0.02394 D1 0.05164 0.05164 0.05164 0.01388 0.05658 A3 D1 A3 0.27394 D1 0.05658 0.06020 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10198 0.16708 0.16708 0.19582 0.25000 Eigenvalues --- 0.36441 RFO step: Lambda=-2.54389537D-03 EMin= 1.01979533D-01 Quartic linear search produced a step of 0.62975. Iteration 1 RMS(Cart)= 0.10596240 RMS(Int)= 0.00465105 Iteration 2 RMS(Cart)= 0.00132516 RMS(Int)= 0.00449221 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00449221 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00449221 ClnCor: largest displacement from symmetrization is 4.57D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96691 0.02271 0.08235 0.05666 0.15198 4.11889 R2 3.96691 0.02271 0.08235 0.05666 0.15198 4.11889 R3 3.96691 0.02271 0.08235 0.05666 0.15198 4.11889 A1 1.93160 0.00087 0.05435 0.00114 0.01965 1.95125 A2 1.93160 0.00779 0.05435 -0.04653 0.01965 1.95125 A3 1.93160 0.00779 0.05435 -0.04653 0.01965 1.95125 D1 2.14797 0.01194 0.12353 -0.06331 0.05474 2.20271 Item Value Threshold Converged? Maximum Force 0.022708 0.000450 NO RMS Force 0.016088 0.000300 NO Maximum Displacement 0.170733 0.001800 NO RMS Displacement 0.112385 0.001200 NO Predicted change in Energy=-2.293676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.003258 2 53 0 0.000000 2.084054 -0.635085 3 53 0 1.804843 -1.042027 -0.635085 4 53 0 -1.804843 -1.042026 -0.635085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.179624 0.000000 3 I 2.179624 3.609686 0.000000 4 I 2.179624 3.609686 3.609686 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.611425 2 53 0 0.000000 2.084053 -0.026918 3 53 0 1.804843 -1.042027 -0.026918 4 53 0 -1.804843 -1.042027 -0.026918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6072448 0.6072448 0.3056436 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2392948271 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 6 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= 8.50D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1163618. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085217869 A.U. after 15 cycles NFock= 15 Conv=0.13D-08 -V/T= 2.3931 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.003794313 2 53 0.000000000 -0.000631817 -0.001264771 3 53 -0.000547169 0.000315908 -0.001264771 4 53 0.000547169 0.000315908 -0.001264771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794313 RMS 0.001303627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591988 RMS 0.002273233 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.08D-03 DEPred=-2.29D-03 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1305D-01 Trust test= 2.21D+00 RLast= 2.71D-01 DXMaxT set to 8.13D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15829 R2 -0.00879 0.15829 R3 -0.00879 -0.00879 0.15829 A1 -0.00900 -0.00900 -0.00900 0.22212 A2 0.00607 0.00607 0.00607 -0.01118 0.26767 A3 0.00607 0.00607 0.00607 -0.01118 0.01767 D1 0.02731 0.02731 0.02731 0.02309 0.04308 A3 D1 A3 0.26767 D1 0.04308 0.03537 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09538 0.16069 0.16708 0.16708 0.25000 Eigenvalues --- 0.29299 RFO step: Lambda=-2.00314811D-04 EMin= 9.53751604D-02 Quartic linear search produced a step of -0.04775. Iteration 1 RMS(Cart)= 0.01928777 RMS(Int)= 0.00029873 Iteration 2 RMS(Cart)= 0.00027855 RMS(Int)= 0.00016100 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016100 ClnCor: largest displacement from symmetrization is 1.10D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11889 -0.00023 -0.00726 0.01126 0.00368 4.12257 R2 4.11889 -0.00023 -0.00726 0.01126 0.00368 4.12257 R3 4.11889 -0.00023 -0.00726 0.01126 0.00368 4.12257 A1 1.95125 -0.00022 -0.00094 -0.01175 -0.01231 1.93894 A2 1.95125 -0.00273 -0.00094 -0.01082 -0.01231 1.93894 A3 1.95125 -0.00273 -0.00094 -0.01082 -0.01231 1.93894 D1 2.20271 -0.00459 -0.00261 -0.03275 -0.03485 2.16786 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.002273 0.000300 NO Maximum Displacement 0.040223 0.001800 NO RMS Displacement 0.019524 0.001200 NO Predicted change in Energy=-1.103321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.024543 2 53 0 0.000000 2.077184 -0.642217 3 53 0 1.798893 -1.038592 -0.642217 4 53 0 -1.798894 -1.038591 -0.642217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181573 0.000000 3 I 2.181573 3.597787 0.000000 4 I 2.181573 3.597787 3.597787 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.638643 2 53 0 0.000000 2.077183 -0.028116 3 53 0 1.798894 -1.038592 -0.028116 4 53 0 -1.798894 -1.038592 -0.028116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108713 0.6108713 0.3076687 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2786871493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 6 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= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1163618. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8086611821 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.3931 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000984080 2 53 0.000000000 0.000078990 -0.000328027 3 53 0.000068407 -0.000039495 -0.000328027 4 53 -0.000068407 -0.000039495 -0.000328027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984080 RMS 0.000330396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934339 RMS 0.000487322 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.39D-04 DEPred=-1.10D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.3674D+00 1.2406D-01 Trust test= 1.26D+00 RLast= 4.14D-02 DXMaxT set to 8.13D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15783 R2 -0.00926 0.15783 R3 -0.00926 -0.00926 0.15783 A1 -0.01009 -0.01009 -0.01009 0.17086 A2 0.00428 0.00428 0.00428 -0.07952 0.19426 A3 0.00428 0.00428 0.00428 -0.07952 -0.05574 D1 0.02700 0.02700 0.02700 -0.00279 0.04187 A3 D1 A3 0.19426 D1 0.04187 0.08491 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08239 0.15579 0.16708 0.16708 0.25000 Eigenvalues --- 0.26768 RFO step: Lambda=-1.75115783D-06 EMin= 8.23902492D-02 Quartic linear search produced a step of 0.26976. Iteration 1 RMS(Cart)= 0.00533899 RMS(Int)= 0.00006878 Iteration 2 RMS(Cart)= 0.00002503 RMS(Int)= 0.00006545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006545 ClnCor: largest displacement from symmetrization is 1.24D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12257 0.00018 0.00099 0.00212 0.00315 4.12572 R2 4.12257 0.00018 0.00099 0.00212 0.00315 4.12572 R3 4.12257 0.00018 0.00099 0.00212 0.00315 4.12572 A1 1.93894 -0.00006 -0.00332 -0.00006 -0.00358 1.93536 A2 1.93894 -0.00059 -0.00332 -0.00023 -0.00358 1.93536 A3 1.93894 -0.00059 -0.00332 -0.00023 -0.00358 1.93536 D1 2.16786 -0.00093 -0.00940 -0.00043 -0.00977 2.15809 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.011929 0.001800 NO RMS Displacement 0.005340 0.001200 NO Predicted change in Energy=-7.865675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.030855 2 53 0 0.000000 2.076215 -0.644317 3 53 0 1.798054 -1.038107 -0.644317 4 53 0 -1.798055 -1.038107 -0.644317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183237 0.000000 3 I 2.183237 3.596109 0.000000 4 I 2.183237 3.596109 3.596109 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646701 2 53 0 0.000000 2.076215 -0.028471 3 53 0 1.798055 -1.038107 -0.028471 4 53 0 -1.798055 -1.038107 -0.028471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113246 0.6113246 0.3079558 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2615896484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 6 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= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8086689926 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.3932 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000040322 2 53 0.000000000 0.000045942 -0.000013441 3 53 0.000039787 -0.000022971 -0.000013441 4 53 -0.000039787 -0.000022971 -0.000013441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045942 RMS 0.000026614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047847 RMS 0.000031411 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= -7.81D-06 DEPred=-7.87D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.3674D+00 3.8361D-02 Trust test= 9.93D-01 RLast= 1.28D-02 DXMaxT set to 8.13D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15690 R2 -0.01018 0.15690 R3 -0.01018 -0.01018 0.15690 A1 0.00028 0.00028 0.00028 0.16861 A2 0.01241 0.01241 0.01241 -0.07890 0.19903 A3 0.01241 0.01241 0.01241 -0.07890 -0.05097 D1 0.02170 0.02170 0.02170 0.00236 0.04726 A3 D1 A3 0.19903 D1 0.04726 0.08160 ITU= 1 1 1 1 0 Eigenvalues --- 0.08030 0.15754 0.16708 0.16708 0.25000 Eigenvalues --- 0.27493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.91004367D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02592 -0.02592 Iteration 1 RMS(Cart)= 0.00022430 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.23D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12572 0.00005 0.00008 0.00031 0.00039 4.12611 R2 4.12572 0.00005 0.00008 0.00031 0.00039 4.12611 R3 4.12572 0.00005 0.00008 0.00031 0.00039 4.12611 A1 1.93536 0.00000 -0.00009 0.00003 -0.00006 1.93530 A2 1.93536 0.00000 -0.00009 0.00003 -0.00006 1.93530 A3 1.93536 0.00000 -0.00009 0.00003 -0.00006 1.93530 D1 2.15809 0.00000 -0.00025 0.00008 -0.00017 2.15792 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.731325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1832 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1832 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1832 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8881 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8881 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8881 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.030855 2 53 0 0.000000 2.076215 -0.644317 3 53 0 1.798054 -1.038107 -0.644317 4 53 0 -1.798055 -1.038107 -0.644317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183237 0.000000 3 I 2.183237 3.596109 0.000000 4 I 2.183237 3.596109 3.596109 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646701 2 53 0 0.000000 2.076215 -0.028471 3 53 0 1.798055 -1.038107 -0.028471 4 53 0 -1.798055 -1.038107 -0.028471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113246 0.6113246 0.3079558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47072 -0.87776 -0.70078 -0.70078 -0.63503 Alpha occ. eigenvalues -- -0.42280 -0.42280 -0.37571 -0.30234 -0.30234 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26769 -0.25763 Alpha virt. eigenvalues -- -0.16899 -0.09054 -0.09054 0.34122 0.34669 Alpha virt. eigenvalues -- 0.34669 0.36520 0.36520 0.36908 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44568 0.69019 0.78047 0.78047 Alpha virt. eigenvalues -- 0.99465 1.62986 1.62986 1.67681 1.70560 Alpha virt. eigenvalues -- 1.70560 8.59231 10.07932 10.07932 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537151 0.076046 0.076046 0.076046 2 I 0.076046 6.778164 -0.054653 -0.054653 3 I 0.076046 -0.054653 6.778164 -0.054653 4 I 0.076046 -0.054653 -0.054653 6.778164 Mulliken charges: 1 1 N -0.765288 2 I 0.255096 3 I 0.255096 4 I 0.255096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765288 2 I 0.255096 3 I 0.255096 4 I 0.255096 Electronic spatial extent (au): = 476.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3095 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5734 YY= -61.5734 ZZ= -68.4382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2883 YY= 2.2883 ZZ= -4.5766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0240 ZZZ= -7.7615 XYY= 0.0000 XXY= -17.0240 XXZ= -7.7168 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7168 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5561 YYYY= -804.5561 ZZZZ= -131.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9911 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1854 XXZZ= -171.5056 YYZZ= -171.5056 XXYZ= 9.9911 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.726158964844D+01 E-N=-3.074502113254D+02 KE= 6.374449648527D+01 Symmetry A' KE= 5.774201163339D+01 Symmetry A" KE= 6.002484851877D+00 1|1| IMPERIAL COLLEGE-SKCH-135-034|FOpt|RB3LYP|Gen|I3N1|PS817|08-May-2 019|0||# opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ul trafine pseudo=read||PS817_NI3_OPT||0,1|N,0.,0.0000004278,0.0308552716 |I,0.0000003123,2.0762150821,-0.6443166933|I,1.7980544782,-1.038107169 7,-0.6443166933|I,-1.7980547904,-1.0381066289,-0.6443166933||Version=E M64W-G09RevD.01|State=1-A1|HF=-88.808669|RMSD=1.118e-009|RMSF=2.661e-0 05|Dipole=0.,0.,-0.5152068|Quadrupole=1.7012804,1.7012804,-3.4025608,0 .,0.,0.|PG=C03V [C3(N1),3SGV(I1)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 16:01:19 2019. 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=-5,75=-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: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk" ------------- PS817_NI3_OPT ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.0000004278,0.0308552716 I,0,0.0000003123,2.0762150821,-0.6443166933 I,0,1.7980544782,-1.0381071697,-0.6443166933 I,0,-1.7980547904,-1.0381066289,-0.6443166933 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1832 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1832 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1832 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8881 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8881 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8881 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.6493 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 7 0 0.000000 0.000000 0.030855 2 53 0 0.000000 2.076215 -0.644317 3 53 0 1.798054 -1.038107 -0.644317 4 53 0 -1.798055 -1.038107 -0.644317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183237 0.000000 3 I 2.183237 3.596109 0.000000 4 I 2.183237 3.596109 3.596109 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646701 2 53 0 0.000000 2.076215 -0.028471 3 53 0 1.798055 -1.038107 -0.028471 4 53 0 -1.798055 -1.038107 -0.028471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113246 0.6113246 0.3079558 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_ OPT.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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2615896484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 6 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= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NI3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8086689926 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88640452D-01 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1138247. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.05D+02 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.00D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.61D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.92D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.31D-05 2.56D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.48D-10 8.16D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D-12 3.22D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.77D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47072 -0.87776 -0.70078 -0.70078 -0.63503 Alpha occ. eigenvalues -- -0.42280 -0.42280 -0.37571 -0.30234 -0.30234 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26769 -0.25763 Alpha virt. eigenvalues -- -0.16899 -0.09054 -0.09054 0.34122 0.34669 Alpha virt. eigenvalues -- 0.34669 0.36520 0.36520 0.36908 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44568 0.69019 0.78047 0.78047 Alpha virt. eigenvalues -- 0.99465 1.62986 1.62986 1.67681 1.70560 Alpha virt. eigenvalues -- 1.70560 8.59231 10.07932 10.07932 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537151 0.076046 0.076046 0.076046 2 I 0.076046 6.778164 -0.054653 -0.054653 3 I 0.076046 -0.054653 6.778164 -0.054653 4 I 0.076046 -0.054653 -0.054653 6.778164 Mulliken charges: 1 1 N -0.765288 2 I 0.255096 3 I 0.255096 4 I 0.255096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765288 2 I 0.255096 3 I 0.255096 4 I 0.255096 APT charges: 1 1 N 0.636671 2 I -0.212175 3 I -0.212211 4 I -0.212211 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636671 2 I -0.212175 3 I -0.212211 4 I -0.212211 Electronic spatial extent (au): = 476.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3095 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5734 YY= -61.5734 ZZ= -68.4382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2883 YY= 2.2883 ZZ= -4.5766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0240 ZZZ= -7.7615 XYY= 0.0000 XXY= -17.0240 XXZ= -7.7168 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7168 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5561 YYYY= -804.5561 ZZZZ= -131.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9911 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1854 XXZZ= -171.5056 YYZZ= -171.5056 XXYZ= 9.9911 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.726158964844D+01 E-N=-3.074502112043D+02 KE= 6.374449645133D+01 Symmetry A' KE= 5.774201160895D+01 Symmetry A" KE= 6.002484842371D+00 Exact polarizability: 96.342 0.000 96.337 0.000 0.001 13.115 Approx polarizability: 154.685 0.000 154.685 0.000 0.000 26.409 6 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -0.7427 -0.6607 -0.0031 0.0772 0.1683 1.0044 Low frequencies --- 101.3524 101.3530 148.4022 Diagonal vibrational polarizability: 12.4247994 12.4215086 1.3045328 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 E E A1 Frequencies -- 101.3524 101.3530 148.4022 Red. masses -- 115.8614 115.8616 104.7268 Frc consts -- 0.7012 0.7012 1.3589 IR Inten -- 1.0211 1.0213 0.8828 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.31 0.00 -0.31 0.00 0.00 0.00 0.00 -0.44 2 53 0.00 0.54 0.01 0.56 0.00 0.00 0.00 0.52 0.02 3 53 -0.47 -0.29 0.00 -0.26 0.47 -0.01 0.45 -0.26 0.02 4 53 0.47 -0.29 0.00 -0.26 -0.47 0.01 -0.45 -0.26 0.02 4 5 6 A1 E E Frequencies -- 361.1753 469.3524 469.3609 Red. masses -- 14.8169 14.7163 14.7163 Frc consts -- 1.1388 1.9101 1.9101 IR Inten -- 1.0945 79.8064 79.7854 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.181612952.181615860.38958 X 0.74974 0.66173 0.00000 Y -0.66173 0.74974 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61132 0.61132 0.30796 Zero-point vibrational energy 9875.1 (Joules/Mol) 2.36022 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.82 145.82 213.52 519.65 675.29 (Kelvin) 675.30 Zero-point correction= 0.003761 (Hartree/Particle) Thermal correction to Energy= 0.009549 Thermal correction to Enthalpy= 0.010493 Thermal correction to Gibbs Free Energy= -0.030404 Sum of electronic and zero-point Energies= -88.804908 Sum of electronic and thermal Energies= -88.799120 Sum of electronic and thermal Enthalpies= -88.798176 Sum of electronic and thermal Free Energies= -88.839073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.992 15.950 86.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.214 9.989 12.145 Vibration 1 0.604 1.948 3.428 Vibration 2 0.604 1.948 3.428 Vibration 3 0.618 1.904 2.693 Vibration 4 0.735 1.552 1.117 Vibration 5 0.826 1.318 0.739 Vibration 6 0.826 1.318 0.739 Q Log10(Q) Ln(Q) Total Bot 0.965321D+14 13.984672 32.200897 Total V=0 0.518467D+16 15.714721 36.184483 Vib (Bot) 0.367263D+00 -0.435023 -1.001676 Vib (Bot) 1 0.202436D+01 0.306288 0.705254 Vib (Bot) 2 0.202435D+01 0.306285 0.705247 Vib (Bot) 3 0.136697D+01 0.135761 0.312600 Vib (Bot) 4 0.507086D+00 -0.294918 -0.679074 Vib (Bot) 5 0.359572D+00 -0.444214 -1.022839 Vib (Bot) 6 0.359564D+00 -0.444224 -1.022864 Vib (V=0) 0.197254D+02 1.295027 2.981909 Vib (V=0) 1 0.258519D+01 0.412493 0.949801 Vib (V=0) 2 0.258518D+01 0.412491 0.949796 Vib (V=0) 3 0.195555D+01 0.291269 0.670671 Vib (V=0) 4 0.121214D+01 0.083551 0.192383 Vib (V=0) 5 0.111587D+01 0.047613 0.109632 Vib (V=0) 6 0.111586D+01 0.047610 0.109627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852769D+06 5.930831 13.656244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000040324 2 53 0.000000000 0.000045943 -0.000013441 3 53 0.000039788 -0.000022972 -0.000013441 4 53 -0.000039788 -0.000022972 -0.000013441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045943 RMS 0.000026615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047848 RMS 0.000031412 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 0.09016 R2 0.01489 0.09016 R3 0.01489 0.01489 0.09016 A1 0.00855 0.00855 -0.01362 0.08865 A2 0.01924 -0.00851 0.02233 -0.06430 0.18644 A3 -0.00851 0.01924 0.02233 -0.06430 -0.02102 D1 0.01864 0.01864 0.01430 0.02237 0.03518 A3 D1 A3 0.18644 D1 0.03518 0.07890 ITU= 0 Eigenvalues --- 0.06741 0.06968 0.08052 0.13838 0.21305 Eigenvalues --- 0.24186 Angle between quadratic step and forces= 18.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025016 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.84D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12572 0.00005 0.00000 0.00043 0.00043 4.12615 R2 4.12572 0.00005 0.00000 0.00043 0.00043 4.12615 R3 4.12572 0.00005 0.00000 0.00043 0.00043 4.12615 A1 1.93536 0.00000 0.00000 -0.00006 -0.00006 1.93530 A2 1.93536 0.00000 0.00000 -0.00006 -0.00006 1.93530 A3 1.93536 0.00000 0.00000 -0.00006 -0.00006 1.93530 D1 2.15809 0.00000 0.00000 -0.00016 -0.00016 2.15793 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-3.050626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1832 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1832 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1832 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8881 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8881 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8881 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-034|Freq|RB3LYP|Gen|I3N1|PS817|08-May-2 019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas F req||PS817_NI3_OPT||0,1|N,0.,0.0000004278,0.0308552716|I,0.0000003123, 2.0762150821,-0.6443166933|I,1.7980544782,-1.0381071697,-0.6443166933| I,-1.7980547904,-1.0381066289,-0.6443166933||Version=EM64W-G09RevD.01| State=1-A1|HF=-88.808669|RMSD=3.083e-010|RMSF=2.662e-005|ZeroPoint=0.0 037612|Thermal=0.0095486|Dipole=0.,0.,-0.5152068|DipoleDeriv=1.0249248 ,0.,0.,0.,1.0247868,0.000028,0.,0.0000383,-0.1396984,0.0743551,-0.0000 001,0.,-0.0000001,-0.7574576,0.1570642,0.,0.3097471,0.0465781,-0.54957 21,0.3602141,0.1360375,0.3602285,-0.1336314,-0.0785391,0.268286,-0.154 8832,0.0465691,-0.5495723,-0.360214,-0.1360375,-0.3602283,-0.1336312,- 0.0785391,-0.268286,-0.1548831,0.0465691|Polar=96.3418016,0.,96.337490 9,0.,0.0006846,13.1149329|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.1104420 1,0.,0.11044605,0.,-0.00000200,0.06516603,-0.01591743,0.,0.,0.01893428 ,0.,-0.05771491,0.01596226,0.00000001,0.08677953,0.,0.02395396,-0.0217 2300,0.,-0.01782942,0.01243432,-0.04726391,0.01809855,0.01382217,-0.00 150908,0.01075556,-0.00068952,0.06981821,0.01809812,-0.02636619,-0.007 98063,0.01180019,-0.01453166,-0.00306209,-0.02937786,0.03589560,0.0207 4314,-0.01197648,-0.02172226,-0.00299661,0.00093390,0.00464434,-0.0154 4073,0.00891471,0.01243432,-0.04726392,-0.01809854,-0.01382218,-0.0015 0909,-0.01075556,0.00068952,-0.02104294,-0.00052231,-0.00230709,0.0698 1823,-0.01809811,-0.02636618,-0.00798063,-0.01180019,-0.01453165,-0.00 306209,0.00052232,0.00500220,0.00212819,0.02937785,0.03589559,-0.02074 315,-0.01197647,-0.02172226,0.00299661,0.00093390,0.00464434,0.0023070 9,0.00212819,0.00464434,0.01544073,0.00891471,0.01243432||0.,0.,-0.000 04032,0.,-0.00004594,0.00001344,-0.00003979,0.00002297,0.00001344,0.00 003979,0.00002297,0.00001344|||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 16:01:45 2019.