Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10612. 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 01-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\us1417\Desktop\3rdyrlab\US_ni31.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; --- ni3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.54172 0.35318 0. I -0.54172 -0.88697 1.79821 I -0.54172 -0.88697 -1.79821 I 1.15499 1.72729 0. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1844 estimate D2E/DX2 ! ! R2 R(1,3) 2.1844 estimate D2E/DX2 ! ! R3 R(1,4) 2.1834 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8155 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.935 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.935 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.6228 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 -0.541723 0.353175 0.000000 2 53 0 -0.541723 -0.886969 1.798212 3 53 0 -0.541723 -0.886969 -1.798212 4 53 0 1.154993 1.727292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184382 0.000000 3 I 2.184382 3.596424 0.000000 4 I 2.183356 3.598162 3.598162 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.541723 0.353175 0.000000 2 53 0 -0.541723 -0.886969 1.798212 3 53 0 -0.541723 -0.886969 -1.798212 4 53 0 1.154993 1.727292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112187 0.6104375 0.3077036 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 57.2396382964 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 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. 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 (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161082. 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) = -88.8086772497 A.U. after 17 cycles NFock= 17 Conv=0.12D-08 -V/T= 2.3932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47088 -0.87752 -0.70081 -0.70065 -0.63512 Alpha occ. eigenvalues -- -0.42275 -0.42263 -0.37560 -0.30234 -0.30227 Alpha occ. eigenvalues -- -0.28104 -0.28095 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16912 -0.09082 -0.09061 0.34121 0.34671 Alpha virt. eigenvalues -- 0.34678 0.36508 0.36518 0.36898 0.40338 Alpha virt. eigenvalues -- 0.40346 0.44566 0.69016 0.78028 0.78063 Alpha virt. eigenvalues -- 0.99432 1.62995 1.63002 1.67677 1.70536 Alpha virt. eigenvalues -- 1.70552 8.59307 10.07633 10.07913 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535502 0.076186 0.076186 0.076055 2 I 0.076186 6.778496 -0.054679 -0.054372 3 I 0.076186 -0.054679 6.778496 -0.054372 4 I 0.076055 -0.054372 -0.054372 6.777497 Mulliken charges: 1 1 N -0.763930 2 I 0.254369 3 I 0.254369 4 I 0.255192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763930 2 I 0.254369 3 I 0.254369 4 I 0.255192 Electronic spatial extent (au): = 476.4833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0984 Y= -0.7093 Z= 0.0000 Tot= 1.3075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4000 YY= -63.5962 ZZ= -61.5858 XY= 3.1413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5394 YY= 0.2645 ZZ= 2.2749 XY= 3.1413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0800 YYY= -0.0608 ZZZ= 0.0000 XYY= 9.1725 XXY= 5.9279 XXZ= 0.0000 XZZ= -2.8085 YZZ= -18.4853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.2952 YYYY= -637.9849 ZZZZ= -804.9128 XXXY= -157.1608 XXXZ= 0.0000 YYYX= -146.5014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5594 XXZZ= -209.3427 YYZZ= -230.5211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.2607 N-N= 5.723963829640D+01 E-N=-3.074057910815D+02 KE= 6.374287850670D+01 Symmetry A' KE= 5.774090157930D+01 Symmetry A" KE= 6.001976927401D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.000046982 -0.000055333 0.000000000 2 53 0.000044713 -0.000005900 -0.000000345 3 53 0.000044713 -0.000005900 0.000000345 4 53 -0.000042443 0.000067134 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067134 RMS 0.000036108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029281 RMS 0.000019707 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11465 R2 0.00000 0.11465 R3 0.00000 0.00000 0.11492 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 --- 0.06970 0.11465 0.11465 0.11492 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.53595311D-08 EMin= 6.97022107D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011601 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12788 -0.00001 0.00000 -0.00006 -0.00006 4.12782 R2 4.12788 -0.00001 0.00000 -0.00006 -0.00006 4.12782 R3 4.12594 0.00003 0.00000 0.00025 0.00025 4.12620 A1 1.93410 0.00003 0.00000 0.00010 0.00010 1.93420 A2 1.93618 -0.00002 0.00000 -0.00009 -0.00009 1.93609 A3 1.93618 -0.00002 0.00000 -0.00009 -0.00009 1.93609 D1 2.15762 0.00000 0.00000 0.00000 0.00000 2.15763 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.679766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1844 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1844 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8155 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.935 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.935 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.541723 0.353175 0.000000 2 53 0 -0.541723 -0.886969 1.798212 3 53 0 -0.541723 -0.886969 -1.798212 4 53 0 1.154993 1.727292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184382 0.000000 3 I 2.184382 3.596424 0.000000 4 I 2.183356 3.598162 3.598162 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.541723 0.353175 0.000000 2 53 0 -0.541723 -0.886969 1.798212 3 53 0 -0.541723 -0.886969 -1.798212 4 53 0 1.154993 1.727292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112187 0.6104375 0.3077036 1|1| IMPERIAL COLLEGE-SKCH-135-038|FOpt|RB3LYP|Gen|I3N1|US1417|01-May- 2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read||ni 3||0,1|N,-0.541723,0.353175,0.|I,-0.541723,-0.886969,1.798212|I,-0.541 723,-0.886969,-1.798212|I,1.154993,1.727292,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=-88.8086772|RMSD=1.205e-009|RMSF=3.611e-005|Dipole=0. 4321324,-0.2790581,0.|Quadrupole=-1.8879682,0.1966541,1.6913141,2.3355 153,0.,0.|PG=CS [SG(I1N1),X(I2)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 15:51:15 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\us1417\Desktop\3rdyrlab\US_ni31.chk" --- ni3 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.541723,0.353175,0. I,0,-0.541723,-0.886969,1.798212 I,0,-0.541723,-0.886969,-1.798212 I,0,1.154993,1.727292,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1844 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1844 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8155 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.935 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.935 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.6228 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 -0.541723 0.353175 0.000000 2 53 0 -0.541723 -0.886969 1.798212 3 53 0 -0.541723 -0.886969 -1.798212 4 53 0 1.154993 1.727292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184382 0.000000 3 I 2.184382 3.596424 0.000000 4 I 2.183356 3.598162 3.598162 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 -0.541723 0.353175 0.000000 2 53 0 -0.541723 -0.886969 1.798212 3 53 0 -0.541723 -0.886969 -1.798212 4 53 0 1.154993 1.727292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112187 0.6104375 0.3077036 Basis read from chk: "\\icnas2.cc.ic.ac.uk\us1417\Desktop\3rdyrlab\US_ni31.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 57.2396382964 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 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\us1417\Desktop\3rdyrlab\US_ni31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161082. 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) = -88.8086772497 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 0.88568782D-01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1137047. 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 2.06D+02 8.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 1.44D+01 1.39D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 4.75D-01 2.42D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 3.42D-03 1.84D-02. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 1.75D-05 1.69D-03. 12 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 4.83D-08 7.14D-05. 3 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.20D-11 1.31D-06. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 1.32D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 68.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47088 -0.87752 -0.70081 -0.70065 -0.63512 Alpha occ. eigenvalues -- -0.42275 -0.42263 -0.37560 -0.30234 -0.30227 Alpha occ. eigenvalues -- -0.28104 -0.28095 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16912 -0.09082 -0.09061 0.34121 0.34671 Alpha virt. eigenvalues -- 0.34678 0.36508 0.36518 0.36898 0.40338 Alpha virt. eigenvalues -- 0.40346 0.44566 0.69016 0.78028 0.78063 Alpha virt. eigenvalues -- 0.99432 1.62995 1.63002 1.67677 1.70536 Alpha virt. eigenvalues -- 1.70552 8.59307 10.07633 10.07913 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535502 0.076186 0.076186 0.076055 2 I 0.076186 6.778496 -0.054679 -0.054372 3 I 0.076186 -0.054679 6.778496 -0.054372 4 I 0.076055 -0.054372 -0.054372 6.777497 Mulliken charges: 1 1 N -0.763930 2 I 0.254369 3 I 0.254369 4 I 0.255192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763930 2 I 0.254369 3 I 0.254369 4 I 0.255192 APT charges: 1 1 N 0.637773 2 I -0.212740 3 I -0.212740 4 I -0.212293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637773 2 I -0.212740 3 I -0.212740 4 I -0.212293 Electronic spatial extent (au): = 476.4833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0984 Y= -0.7093 Z= 0.0000 Tot= 1.3075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4000 YY= -63.5962 ZZ= -61.5858 XY= 3.1413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5394 YY= 0.2645 ZZ= 2.2749 XY= 3.1413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0800 YYY= -0.0608 ZZZ= 0.0000 XYY= 9.1725 XXY= 5.9279 XXZ= 0.0000 XZZ= -2.8085 YZZ= -18.4853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.2952 YYYY= -637.9849 ZZZZ= -804.9129 XXXY= -157.1608 XXXZ= 0.0000 YYYX= -146.5014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5594 XXZZ= -209.3427 YYZZ= -230.5211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.2607 N-N= 5.723963829640D+01 E-N=-3.074057909405D+02 KE= 6.374287846441D+01 Symmetry A' KE= 5.774090154672D+01 Symmetry A" KE= 6.001976917686D+00 Exact polarizability: 37.817 38.075 71.797 0.000 0.000 96.407 Approx polarizability: 64.531 58.762 117.064 0.000 0.000 154.911 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 --- -5.5919 -5.2884 -0.0003 -0.0002 0.0003 6.5626 Low frequencies --- 101.1842 101.2484 148.4450 Diagonal vibrational polarizability: 4.5859980 9.1853617 12.5037658 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 101.1832 101.2426 148.4442 Red. masses -- 115.4116 116.4476 104.7309 Frc consts -- 0.6962 0.7032 1.3597 IR Inten -- 0.9740 1.0849 0.8844 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 -0.27 0.00 0.00 0.00 -0.30 -0.38 0.23 0.00 2 53 0.15 0.24 0.47 0.26 0.40 -0.26 0.15 0.21 -0.45 3 53 0.15 0.24 -0.47 -0.26 -0.40 -0.26 0.15 0.21 0.45 4 53 -0.29 -0.46 0.00 0.00 0.00 0.56 -0.27 -0.44 0.00 4 5 6 A' A' A" Frequencies -- 356.4588 467.0490 471.6658 Red. masses -- 14.8167 14.7236 14.7069 Frc consts -- 1.1092 1.8923 1.9277 IR Inten -- 1.0945 80.2419 79.8199 Atom AN X Y Z X Y Z X Y Z 1 7 0.83 -0.55 0.00 0.55 0.83 0.00 0.00 0.00 1.00 2 53 -0.02 0.03 -0.03 0.00 -0.03 0.02 -0.01 0.03 -0.05 3 53 -0.02 0.03 0.03 0.00 -0.03 -0.02 0.01 -0.03 -0.05 4 53 -0.05 -0.01 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.02 ------------------- - 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 -- 2952.693072956.471565865.19392 X 0.54440 0.00000 0.83883 Y 0.83883 0.00000 -0.54440 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.02930 0.01477 Rotational constants (GHZ): 0.61122 0.61044 0.30770 Zero-point vibrational energy 9845.5 (Joules/Mol) 2.35314 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.58 145.67 213.58 512.86 671.98 (Kelvin) 678.62 Zero-point correction= 0.003750 (Hartree/Particle) Thermal correction to Energy= 0.009543 Thermal correction to Enthalpy= 0.010487 Thermal correction to Gibbs Free Energy= -0.031460 Sum of electronic and zero-point Energies= -88.804927 Sum of electronic and thermal Energies= -88.799134 Sum of electronic and thermal Enthalpies= -88.798190 Sum of electronic and thermal Free Energies= -88.840137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.988 15.960 88.285 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 32.304 Vibrational 4.211 9.999 12.170 Vibration 1 0.604 1.948 3.431 Vibration 2 0.604 1.948 3.430 Vibration 3 0.618 1.904 2.692 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.323 0.746 Vibration 6 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.295455D+15 14.470492 33.319539 Total V=0 0.156802D+17 16.195352 37.291175 Vib (Bot) 0.374236D+00 -0.426854 -0.982869 Vib (Bot) 1 0.202781D+01 0.307028 0.706958 Vib (Bot) 2 0.202660D+01 0.306768 0.706359 Vib (Bot) 3 0.136657D+01 0.135632 0.312305 Vib (Bot) 4 0.515407D+00 -0.287850 -0.662798 Vib (Bot) 5 0.362045D+00 -0.441237 -1.015986 Vib (Bot) 6 0.357112D+00 -0.447196 -1.029707 Vib (V=0) 0.198612D+02 1.298005 2.988767 Vib (V=0) 1 0.258855D+01 0.413056 0.951096 Vib (V=0) 2 0.258737D+01 0.412858 0.950641 Vib (V=0) 3 0.195517D+01 0.291184 0.670477 Vib (V=0) 4 0.121808D+01 0.085677 0.197279 Vib (V=0) 5 0.111731D+01 0.048175 0.110928 Vib (V=0) 6 0.111443D+01 0.047054 0.108346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.256144D+07 6.408484 14.756079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000046985 -0.000055332 0.000000000 2 53 0.000044713 -0.000005901 -0.000000344 3 53 0.000044713 -0.000005901 0.000000344 4 53 -0.000042441 0.000067135 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067135 RMS 0.000036109 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029282 RMS 0.000019707 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 0.08944 R2 0.01474 0.08944 R3 0.01476 0.01476 0.09034 A1 0.00950 0.00950 -0.01358 0.08784 A2 0.01794 -0.00829 0.02289 -0.06372 0.18629 A3 -0.00829 0.01794 0.02289 -0.06372 -0.02275 D1 0.01910 0.01910 0.01520 0.02206 0.03474 A3 D1 A3 0.18629 D1 0.03474 0.07798 ITU= 0 Eigenvalues --- 0.06647 0.06976 0.07868 0.13897 0.21397 Eigenvalues --- 0.23975 Angle between quadratic step and forces= 26.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018538 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.52D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12788 -0.00001 0.00000 -0.00015 -0.00015 4.12774 R2 4.12788 -0.00001 0.00000 -0.00015 -0.00015 4.12774 R3 4.12594 0.00003 0.00000 0.00046 0.00046 4.12641 A1 1.93410 0.00003 0.00000 0.00019 0.00019 1.93428 A2 1.93618 -0.00002 0.00000 -0.00014 -0.00014 1.93604 A3 1.93618 -0.00002 0.00000 -0.00014 -0.00014 1.93604 D1 2.15762 0.00000 0.00000 0.00005 0.00005 2.15767 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.337524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1844 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1844 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8155 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.935 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.935 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-038|Freq|RB3LYP|Gen|I3N1|US1417|01-May- 2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||ni3||0,1|N,-0.541723,0.353175,0.|I,-0.541723,-0.886969,1.798212| I,-0.541723,-0.886969,-1.798212|I,1.154993,1.727292,0.||Version=EM64W- G09RevD.01|State=1-A'|HF=-88.8086772|RMSD=3.110e-010|RMSF=3.611e-005|Z eroPoint=0.00375|Thermal=0.0095429|Dipole=0.4321323,-0.2790581,0.|Dipo leDeriv=0.206675,0.5333297,0.,0.5329789,0.6812417,0.,0.,0.,1.0254015,0 .0992715,0.00291,-0.0283409,-0.0732813,-0.1874943,0.448288,0.0823198,0 .3766012,-0.5499974,0.0992715,0.00291,0.0283409,-0.0732813,-0.1874943, -0.448288,-0.0823198,-0.3766012,-0.5499974,-0.405218,-0.5391497,0.,-0. 3864163,-0.3062531,0.,0.,0.,0.0745932|Polar=37.8169013,38.0752909,71.7 972093,0.,0.,96.4074977|PG=CS [SG(I1N1),X(I2)]|NImag=0||0.07722976,0.0 2101038,0.09559878,0.,0.,0.11165775,-0.01380251,0.00388722,-0.00750689 ,0.01102875,-0.00005121,-0.03295012,0.02584595,0.00706897,0.03591214,- 0.00176558,0.02223929,-0.04757009,-0.00301389,-0.03243881,0.06995684,- 0.01380251,0.00388722,0.00750689,0.00281873,-0.00070268,-0.00164124,0. 01102875,-0.00005121,-0.03295012,-0.02584595,-0.00070268,0.00680245,0. 00160267,0.00706897,0.03591214,0.00176558,-0.02223929,-0.04757009,0.00 164124,-0.00160267,-0.02092074,0.00301389,0.03243881,0.06995684,-0.049 62474,-0.02878482,0.,-0.00004498,-0.00631508,0.00642071,-0.00004498,-0 .00631508,-0.00642071,0.04971469,-0.02090796,-0.02969854,0.,-0.0102535 1,-0.00976448,0.00859685,-0.01025351,-0.00976448,-0.00859685,0.0414149 8,0.04922750,0.,0.,-0.01651757,0.00887954,0.00819553,-0.00146601,-0.00 887954,-0.00819553,-0.00146601,0.,0.,0.01944960||0.00004698,0.00005533 ,0.,-0.00004471,0.00000590,0.00000034,-0.00004471,0.00000590,-0.000000 34,0.00004244,-0.00006713,0.|||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 15:51:37 2019.