Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # 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; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11916 I -1.61865 -0.93453 -0.673 I 1.61865 -0.93453 -0.673 I 0. 1.86906 -0.673 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) 105.7586 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7586 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7586 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8911 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 0.119161 2 53 0 -1.618653 -0.934530 -0.672999 3 53 0 1.618653 -0.934530 -0.672999 4 53 0 0.000000 1.869059 -0.672999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237305 0.000000 4 I 2.030000 3.237306 3.237306 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 0.758756 2 53 0 0.000000 1.869059 -0.033404 3 53 0 -1.618653 -0.934530 -0.033404 4 53 0 1.618653 -0.934530 -0.033404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7504409 0.7504409 0.3800029 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 62.3486818936 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=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 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=1161146. 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) = -88.7763064927 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -- -14.44319 -0.94236 -0.71522 -0.71522 -0.62530 Alpha occ. eigenvalues -- -0.44589 -0.44589 -0.40893 -0.31510 -0.31510 Alpha occ. eigenvalues -- -0.27223 -0.27223 -0.25848 -0.25497 Alpha virt. eigenvalues -- -0.14331 -0.06041 -0.06041 0.32503 0.32503 Alpha virt. eigenvalues -- 0.33979 0.37706 0.37706 0.40386 0.40386 Alpha virt. eigenvalues -- 0.40911 0.43011 0.69755 0.76742 0.76742 Alpha virt. eigenvalues -- 1.07732 1.59125 1.59125 1.65856 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47633 10.51336 10.51336 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871250 0.054360 0.054360 0.054360 2 I 0.054360 6.841799 -0.120467 -0.120467 3 I 0.054360 -0.120467 6.841799 -0.120467 4 I 0.054360 -0.120467 -0.120467 6.841799 Mulliken charges: 1 1 N -1.034328 2 I 0.344776 3 I 0.344776 4 I 0.344776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034328 2 I 0.344776 3 I 0.344776 4 I 0.344776 Electronic spatial extent (au): = 420.3073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8608 Tot= 1.8608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7252 YY= -62.7252 ZZ= -68.0400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7716 YY= 1.7716 ZZ= -3.5432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0621 ZZZ= -10.0597 XYY= 0.0000 XXY= -13.0621 XXZ= -10.9660 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9660 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.4512 YYYY= -684.4512 ZZZZ= -136.0294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8914 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1504 XXZZ= -144.7113 YYZZ= -144.7113 XXYZ= 13.8914 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.234868189357D+01 E-N=-3.176498360706D+02 KE= 6.418240493715D+01 Symmetry A' KE= 5.792818471859D+01 Symmetry A" KE= 6.254220218564D+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 0.013588569 2 53 -0.056209910 -0.032452807 -0.004529523 3 53 0.056209910 -0.032452807 -0.004529523 4 53 0.000000000 0.064905614 -0.004529523 ------------------------------------------------------------------- Cartesian Forces: Max 0.064905614 RMS 0.032767381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061527362 RMS 0.052646001 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 --- 0.09748 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.21037286D-02 EMin= 9.74750535D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.18203753 RMS(Int)= 0.01003858 Iteration 2 RMS(Cart)= 0.00777196 RMS(Int)= 0.00758877 Iteration 3 RMS(Cart)= 0.00019259 RMS(Int)= 0.00758794 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00758794 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00758794 ClnCor: largest displacement from symmetrization is 3.85D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06153 0.00000 0.14243 0.13132 3.96747 R2 3.83614 0.06153 0.00000 0.14243 0.13132 3.96747 R3 3.83614 0.06153 0.00000 0.14243 0.13132 3.96747 A1 1.84584 0.01152 0.00000 0.07612 0.08582 1.93165 A2 1.84584 0.04974 0.00000 0.10733 0.08582 1.93165 A3 1.84584 0.04974 0.00000 0.10733 0.08582 1.93165 D1 -1.95287 -0.05443 0.00000 -0.17485 -0.19524 -2.14811 Item Value Threshold Converged? Maximum Force 0.061527 0.000450 NO RMS Force 0.052646 0.000300 NO Maximum Displacement 0.236142 0.001800 NO RMS Displacement 0.175736 0.001200 NO Predicted change in Energy=-3.726528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.016622 2 53 0 -1.726872 -0.997010 -0.640457 3 53 0 1.726872 -0.997010 -0.640457 4 53 0 0.000000 1.994020 -0.640457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099493 0.000000 3 I 2.099493 3.453744 0.000000 4 I 2.099493 3.453744 3.453744 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 0.629371 2 53 0 0.000000 1.994020 -0.027708 3 53 0 -1.726872 -0.997010 -0.027708 4 53 0 1.726872 -0.997010 -0.027708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6626291 0.6626291 0.3338673 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 59.5744592584 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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.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=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 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=1161146. 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) = -88.8033990769 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.3891 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 0.010460416 2 53 -0.019606222 -0.011319657 -0.003486805 3 53 0.019606222 -0.011319657 -0.003486805 4 53 0.000000000 0.022639315 -0.003486805 ------------------------------------------------------------------- Cartesian Forces: Max 0.022639315 RMS 0.011844512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022593247 RMS 0.015961010 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= -2.71D-02 DEPred=-3.73D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0038D+00 Trust test= 7.27D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18092 R2 0.01383 0.18092 R3 0.01383 0.01383 0.18092 A1 -0.01997 -0.01997 -0.01997 0.22129 A2 0.01852 0.01852 0.01852 -0.01816 0.27350 A3 0.01852 0.01852 0.01852 -0.01816 0.02350 D1 -0.05162 -0.05162 -0.05162 -0.01366 -0.05595 A3 D1 A3 0.27350 D1 -0.05595 0.05976 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10161 0.16708 0.16708 0.19599 0.25000 Eigenvalues --- 0.36321 RFO step: Lambda=-2.54719667D-03 EMin= 1.01614143D-01 Quartic linear search produced a step of 0.64011. Iteration 1 RMS(Cart)= 0.10743197 RMS(Int)= 0.00470282 Iteration 2 RMS(Cart)= 0.00138009 RMS(Int)= 0.00453100 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00453100 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00453100 ClnCor: largest displacement from symmetrization is 4.71D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96747 0.02259 0.08406 0.05629 0.15371 4.12118 R2 3.96747 0.02259 0.08406 0.05629 0.15371 4.12118 R3 3.96747 0.02259 0.08406 0.05629 0.15371 4.12118 A1 1.93165 0.00084 0.05493 0.00202 0.02018 1.95183 A2 1.93165 0.00760 0.05493 -0.04704 0.02018 1.95183 A3 1.93165 0.00760 0.05493 -0.04704 0.02018 1.95183 D1 -2.14811 -0.01165 -0.12497 0.06292 -0.05629 -2.20440 Item Value Threshold Converged? Maximum Force 0.022593 0.000450 NO RMS Force 0.015961 0.000300 NO Maximum Displacement 0.173096 0.001800 NO RMS Displacement 0.113987 0.001200 NO Predicted change in Energy=-2.118384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.003104 2 53 0 -1.806199 -1.042810 -0.634257 3 53 0 1.806199 -1.042810 -0.634257 4 53 0 0.000000 2.085619 -0.634257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180834 0.000000 3 I 2.180834 3.612398 0.000000 4 I 2.180834 3.612398 3.612398 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 0.610484 2 53 0 0.000000 2.085619 -0.026877 3 53 0 -1.806199 -1.042809 -0.026877 4 53 0 1.806199 -1.042809 -0.026877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063519 0.6063519 0.3051849 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 57.2033221956 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= 8.51D-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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.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=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 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=1161146. 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) = -88.8084208671 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -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 0.003814468 2 53 0.000772404 0.000445947 -0.001271489 3 53 -0.000772404 0.000445947 -0.001271489 4 53 0.000000000 -0.000891895 -0.001271489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814468 RMS 0.001347425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004869311 RMS 0.002422732 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= -5.02D-03 DEPred=-2.12D-03 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 8.4853D-01 8.2307D-01 Trust test= 2.37D+00 RLast= 2.74D-01 DXMaxT set to 8.23D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15805 R2 -0.00903 0.15805 R3 -0.00903 -0.00903 0.15805 A1 -0.00920 -0.00920 -0.00920 0.22240 A2 0.00564 0.00564 0.00564 -0.01121 0.26697 A3 0.00564 0.00564 0.00564 -0.01121 0.01697 D1 -0.02693 -0.02693 -0.02693 -0.02270 -0.04216 A3 D1 A3 0.26697 D1 -0.04216 0.03457 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09502 0.15948 0.16708 0.16708 0.25000 Eigenvalues --- 0.29122 RFO step: Lambda=-2.09251374D-04 EMin= 9.50212636D-02 Quartic linear search produced a step of -0.06173. Iteration 1 RMS(Cart)= 0.02068498 RMS(Int)= 0.00032480 Iteration 2 RMS(Cart)= 0.00030120 RMS(Int)= 0.00017177 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017177 ClnCor: largest displacement from symmetrization is 1.18D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12118 -0.00048 -0.00949 0.01148 0.00165 4.12283 R2 4.12118 -0.00048 -0.00949 0.01148 0.00165 4.12283 R3 4.12118 -0.00048 -0.00949 0.01148 0.00165 4.12283 A1 1.95183 -0.00023 -0.00125 -0.01208 -0.01292 1.93891 A2 1.95183 -0.00288 -0.00125 -0.01108 -0.01292 1.93891 A3 1.95183 -0.00288 -0.00125 -0.01108 -0.01292 1.93891 D1 -2.20440 0.00487 0.00348 0.03370 0.03663 -2.16777 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.041765 0.001800 NO RMS Displacement 0.020961 0.001200 NO Predicted change in Energy=-1.218068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.025205 2 53 0 -1.798984 -1.038644 -0.641663 3 53 0 1.798984 -1.038644 -0.641663 4 53 0 0.000000 2.077288 -0.641663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181706 0.000000 3 I 2.181706 3.597968 0.000000 4 I 2.181706 3.597968 3.597968 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 0.638748 2 53 0 0.000000 2.077288 -0.028121 3 53 0 -1.798984 -1.038644 -0.028121 4 53 0 1.798984 -1.038644 -0.028121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108088 0.6108088 0.3076377 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 57.2754267905 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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.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=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 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=1161146. 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) = -88.8085778814 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -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 0.001129756 2 53 -0.000083560 -0.000048243 -0.000376585 3 53 0.000083560 -0.000048243 -0.000376585 4 53 0.000000000 0.000096487 -0.000376585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129756 RMS 0.000379663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066897 RMS 0.000557532 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= -1.57D-04 DEPred=-1.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 1.3842D+00 1.2905D-01 Trust test= 1.29D+00 RLast= 4.30D-02 DXMaxT set to 8.23D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15748 R2 -0.00961 0.15748 R3 -0.00961 -0.00961 0.15748 A1 -0.01353 -0.01353 -0.01353 0.17301 A2 0.00142 0.00142 0.00142 -0.07770 0.19450 A3 0.00142 0.00142 0.00142 -0.07770 -0.05550 D1 -0.02878 -0.02878 -0.02878 0.00364 -0.03893 A3 D1 A3 0.19450 D1 -0.03893 0.08151 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08084 0.15350 0.16708 0.16708 0.25000 Eigenvalues --- 0.26478 RFO step: Lambda=-3.69935868D-06 EMin= 8.08427782D-02 Quartic linear search produced a step of 0.28625. Iteration 1 RMS(Cart)= 0.00629155 RMS(Int)= 0.00008511 Iteration 2 RMS(Cart)= 0.00003459 RMS(Int)= 0.00007990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007990 ClnCor: largest displacement from symmetrization is 1.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12283 0.00021 0.00047 0.00311 0.00363 4.12645 R2 4.12283 0.00021 0.00047 0.00311 0.00363 4.12645 R3 4.12283 0.00021 0.00047 0.00311 0.00363 4.12645 A1 1.93891 -0.00007 -0.00370 -0.00029 -0.00422 1.93469 A2 1.93891 -0.00067 -0.00370 -0.00049 -0.00422 1.93469 A3 1.93891 -0.00067 -0.00370 -0.00049 -0.00422 1.93469 D1 -2.16777 0.00107 0.01048 0.00109 0.01150 -2.15627 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.014034 0.001800 NO RMS Displacement 0.006295 0.001200 NO Predicted change in Energy=-1.062356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.032632 2 53 0 -1.797959 -1.038052 -0.644134 3 53 0 1.797959 -1.038052 -0.644134 4 53 0 0.000000 2.076103 -0.644134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183625 0.000000 3 I 2.183625 3.595917 0.000000 4 I 2.183625 3.595917 3.595917 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113679 0.6113679 0.3079888 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 57.2564182107 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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.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=1161146. 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) = -88.8085885086 A.U. after 9 cycles NFock= 9 Conv=0.13D-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 0.000061791 2 53 -0.000054835 -0.000031659 -0.000020597 3 53 0.000054835 -0.000031659 -0.000020597 4 53 0.000000000 0.000063318 -0.000020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063318 RMS 0.000037769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066584 RMS 0.000043589 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3842D+00 4.5007D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 8.23D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15616 R2 -0.01092 0.15616 R3 -0.01092 -0.01092 0.15616 A1 -0.00071 -0.00071 -0.00071 0.16860 A2 0.01142 0.01142 0.01142 -0.07937 0.19739 A3 0.01142 0.01142 0.01142 -0.07937 -0.05261 D1 -0.02204 -0.02204 -0.02204 -0.00155 -0.04531 A3 D1 A3 0.19739 D1 -0.04531 0.07985 ITU= 1 1 1 1 0 Eigenvalues --- 0.07803 0.15517 0.16708 0.16708 0.25000 Eigenvalues --- 0.27198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.80640988D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03655 -0.03655 Iteration 1 RMS(Cart)= 0.00032780 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 2.92D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12645 0.00007 0.00013 0.00043 0.00056 4.12702 R2 4.12645 0.00007 0.00013 0.00043 0.00056 4.12702 R3 4.12645 0.00007 0.00013 0.00043 0.00056 4.12702 A1 1.93469 0.00000 -0.00015 0.00004 -0.00011 1.93458 A2 1.93469 0.00000 -0.00015 0.00004 -0.00011 1.93458 A3 1.93469 0.00000 -0.00015 0.00004 -0.00011 1.93458 D1 -2.15627 0.00000 0.00042 -0.00011 0.00030 -2.15597 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-5.632631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8497 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8497 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.5453 -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 0.032632 2 53 0 -1.797959 -1.038052 -0.644134 3 53 0 1.797959 -1.038052 -0.644134 4 53 0 0.000000 2.076103 -0.644134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183625 0.000000 3 I 2.183625 3.595917 0.000000 4 I 2.183625 3.595917 3.595917 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113679 0.6113679 0.3079888 ********************************************************************** 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 -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25777 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536002 0.076198 0.076198 0.076198 2 I 0.076198 6.778389 -0.054726 -0.054726 3 I 0.076198 -0.054726 6.778389 -0.054726 4 I 0.076198 -0.054726 -0.054726 6.778389 Mulliken charges: 1 1 N -0.764595 2 I 0.254865 3 I 0.254865 4 I 0.254865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764595 2 I 0.254865 3 I 0.254865 4 I 0.254865 Electronic spatial extent (au): = 476.2462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7801 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7430 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7430 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5748 YYYY= -804.5748 ZZZZ= -131.6383 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0268 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1916 XXZZ= -171.4929 YYZZ= -171.4929 XXYZ= 10.0268 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725641821073D+01 E-N=-3.074387641460D+02 KE= 6.374382706174D+01 Symmetry A' KE= 5.774122310283D+01 Symmetry A" KE= 6.002603958912D+00 1|1| IMPERIAL COLLEGE-SKCH-135-045|FOpt|RB3LYP|Gen|I3N1|BD817|02-May-2 019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read||NH3 Optimisation||0,1|N,0.,-0.0000002905,0.0326316061|I,-1.7979585252,-1. 038052129,-0.6441338398|I,1.7979585252,-1.038052129,-0.6441338398|I,0. ,2.0761033864,-0.6441338398||Version=EM64W-G09RevD.01|State=1-A1|HF=-8 8.8085885|RMSD=1.278e-009|RMSF=3.777e-005|Dipole=0.,0.,-0.515732|Quadr upole=1.699438,1.699438,-3.3988759,0.,0.,0.|PG=C03V [C3(N1),3SGV(I1)]| |@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:39:33 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=-5,82=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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.chk" ---------------- NH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000002905,0.0326316061 I,0,-1.7979585252,-1.038052129,-0.6441338398 I,0,1.7979585252,-1.038052129,-0.6441338398 I,0,0.,2.0761033864,-0.6441338398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8497 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8497 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8497 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -123.5453 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 0.032632 2 53 0 -1.797959 -1.038052 -0.644134 3 53 0 1.797959 -1.038052 -0.644134 4 53 0 0.000000 2.076103 -0.644134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183625 0.000000 3 I 2.183625 3.595917 0.000000 4 I 2.183625 3.595917 3.595917 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113679 0.6113679 0.3079888 Basis read from chk: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mix ed_opt2.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 57.2564182107 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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_mixed_opt2.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=1161146. 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) = -88.8085885086 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 0.88751745D-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=1137127. 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= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.34D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25777 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536002 0.076198 0.076198 0.076198 2 I 0.076198 6.778389 -0.054726 -0.054726 3 I 0.076198 -0.054726 6.778389 -0.054726 4 I 0.076198 -0.054726 -0.054726 6.778389 Mulliken charges: 1 1 N -0.764595 2 I 0.254865 3 I 0.254865 4 I 0.254865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764595 2 I 0.254865 3 I 0.254865 4 I 0.254865 APT charges: 1 1 N 0.636352 2 I -0.212159 3 I -0.212128 4 I -0.212128 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636352 2 I -0.212159 3 I -0.212128 4 I -0.212128 Electronic spatial extent (au): = 476.2462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7801 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7430 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7430 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5748 YYYY= -804.5748 ZZZZ= -131.6383 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0268 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1916 XXZZ= -171.4929 YYZZ= -171.4929 XXYZ= 10.0268 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725641821073D+01 E-N=-3.074387640068D+02 KE= 6.374382702282D+01 Symmetry A' KE= 5.774122307479D+01 Symmetry A" KE= 6.002603948028D+00 Exact polarizability: 96.324 0.000 96.324 0.000 -0.001 13.143 Approx polarizability: 154.663 0.000 154.663 0.000 0.000 26.511 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 --- -12.7350 -12.7288 -6.2862 -0.0040 0.0188 0.0634 Low frequencies --- 101.0321 101.0328 147.4112 Diagonal vibrational polarizability: 12.5295040 12.5322253 1.3364758 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 -- 101.0320 101.0328 147.4112 Red. masses -- 115.8407 115.8413 103.1314 Frc consts -- 0.6967 0.6967 1.3204 IR Inten -- 1.0183 1.0177 0.8958 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 -0.51 -0.02 3 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 0.44 0.26 -0.02 4 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 -0.44 0.26 -0.02 4 5 6 A1 E E Frequencies -- 356.3288 466.6705 466.6707 Red. masses -- 14.8494 14.7171 14.7171 Frc consts -- 1.1109 1.8884 1.8884 IR Inten -- 1.0712 79.6706 79.7052 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 -- 2951.972272951.972275859.76310 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 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): 0.61137 0.61137 0.30799 Zero-point vibrational energy 9804.3 (Joules/Mol) 2.34328 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.09 512.68 671.43 (Kelvin) 671.43 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030447 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101079D+15 14.004661 32.246924 Total V=0 0.527586D+16 15.722293 36.201917 Vib (Bot) 0.384610D+00 -0.414979 -0.955525 Vib (Bot) 1 0.203091D+01 0.307690 0.708482 Vib (Bot) 2 0.203089D+01 0.307687 0.708475 Vib (Bot) 3 0.137655D+01 0.138793 0.319582 Vib (Bot) 4 0.515639D+00 -0.287654 -0.662348 Vib (Bot) 5 0.362454D+00 -0.440747 -1.014858 Vib (Bot) 6 0.362454D+00 -0.440747 -1.014858 Vib (V=0) 0.200749D+02 1.302653 2.999468 Vib (V=0) 1 0.259155D+01 0.413560 0.952256 Vib (V=0) 2 0.259154D+01 0.413557 0.952250 Vib (V=0) 3 0.196455D+01 0.293262 0.675261 Vib (V=0) 4 0.121825D+01 0.085737 0.197416 Vib (V=0) 5 0.111755D+01 0.048268 0.111142 Vib (V=0) 6 0.111755D+01 0.048268 0.111142 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852663D+06 5.930777 13.656120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000061793 2 53 -0.000054836 -0.000031660 -0.000020598 3 53 0.000054836 -0.000031660 -0.000020598 4 53 0.000000000 0.000063319 -0.000020598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063319 RMS 0.000037770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066585 RMS 0.000043590 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 0.08955 R2 0.01493 0.08955 R3 0.01493 0.01493 0.08955 A1 0.00855 0.00855 -0.01359 0.08797 A2 0.01921 -0.00853 0.02230 -0.06392 0.18472 A3 -0.00853 0.01921 0.02230 -0.06392 -0.02156 D1 -0.01856 -0.01855 -0.01419 -0.02224 -0.03369 A3 D1 A3 0.18473 D1 -0.03370 0.07637 ITU= 0 Eigenvalues --- 0.06657 0.06901 0.07878 0.13730 0.21189 Eigenvalues --- 0.23888 Angle between quadratic step and forces= 17.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035779 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.33D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12645 0.00007 0.00000 0.00062 0.00062 4.12707 R2 4.12645 0.00007 0.00000 0.00062 0.00062 4.12707 R3 4.12645 0.00007 0.00000 0.00062 0.00062 4.12707 A1 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 A2 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 A3 1.93469 0.00000 0.00000 -0.00011 -0.00011 1.93458 D1 -2.15627 0.00000 0.00000 0.00029 0.00029 -2.15598 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-6.187016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8497 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8497 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.5453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-045|Freq|RB3LYP|Gen|I3N1|BD817|02-May-2 019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas F req||NH3 Optimisation||0,1|N,0.,-0.0000002905,0.0326316061|I,-1.797958 5252,-1.038052129,-0.6441338398|I,1.7979585252,-1.038052129,-0.6441338 398|I,0.,2.0761033864,-0.6441338398||Version=EM64W-G09RevD.01|State=1- A1|HF=-88.8085885|RMSD=3.573e-010|RMSF=3.777e-005|ZeroPoint=0.0037342| Thermal=0.0095342|Dipole=0.,0.,-0.5157319|DipoleDeriv=1.0241793,0.0001 02,0.0000297,0.000102,1.0240615,0.0000171,0.0001766,0.000102,-0.139184 ,-0.5492617,-0.3599927,-0.1360586,-0.3599927,-0.1335779,-0.0785535,-0. 2684486,-0.1549889,0.0463615,-0.549243,0.3600051,0.1360456,0.3599308,- 0.1335271,-0.078548,0.2683845,-0.1549798,0.0463864,0.0742853,-0.000063 4,-0.0000018,0.0000109,-0.7570554,0.157093,-0.0000242,0.3099177,0.0463 864|Polar=96.3241624,0.0003031,96.3238123,0.0012169,0.0007026,13.14264 87|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10915578,0.00000004,0.10915574 ,-0.00000626,-0.00000361,0.06330388,-0.04671936,-0.01790369,-0.0139799 0,0.06928560,-0.01790369,-0.02604596,-0.00807130,0.02918550,0.03558509 ,-0.02083401,-0.01202852,-0.02109686,0.01556672,0.00898745,0.01181156, -0.04671984,0.01790225,0.01398189,-0.02105717,0.00051342,0.00228440,0. 06928560,0.01790341,-0.02604937,-0.00807114,-0.00051342,0.00500448,0.0 0212462,-0.02918550,0.03558509,0.02083558,-0.01202763,-0.02110019,-0.0 0228440,0.00212462,0.00464265,-0.01556672,0.00898745,0.01181156,-0.015 71268,0.00000142,0.00000113,-0.00151093,-0.01179845,0.00298218,-0.0015 1093,0.01179845,-0.00298218,0.01873483,0.00000026,-0.05705653,0.016144 24,-0.01077160,-0.01454176,0.00091604,0.01077160,-0.01454176,0.0009160 4,0.,0.08613586,0.00000156,0.02405796,-0.02110019,0.00069778,-0.003040 66,0.00464265,-0.00069778,-0.00304066,0.00464265,0.,-0.01797490,0.0118 1156||0.,0.,-0.00006179,0.00005484,0.00003166,0.00002060,-0.00005484,0 .00003166,0.00002060,0.,-0.00006332,0.00002060|||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:39:51 2019.