Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8360. 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 21-May-2019 ****************************************** %rwf=jc6116_day1_NI3_OP_1.rwf %chk=jc6116_day1_NI3_OP_1.chk %NoSave Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- jc6116_day1_NI3 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.54206 0.3528 0. I 1.15571 1.72662 0. I -0.54206 -0.88661 1.7983 I -0.54206 -0.88661 -1.7983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.542057 0.352804 0.000000 2 53 0 1.155706 1.726622 0.000000 3 53 0 -0.542057 -0.886609 1.798303 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183981 0.000000 3 I 2.184042 3.597953 0.000000 4 I 2.184042 3.597953 3.596606 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 -0.542057 0.352804 0.000000 2 53 0 1.155706 1.726622 0.000000 3 53 0 -0.542057 -0.886609 1.798303 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 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 57.2404039040 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) = -88.8086769996 A.U. after 17 cycles NFock= 17 Conv=0.12D-08 -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 0.88577582D-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= 4.77D-01 2.42D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 3.43D-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= 4.84D-08 7.15D-05. 3 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.21D-11 1.32D-06. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 1.33D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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 -0.87753 -0.70075 -0.70071 -0.63512 Alpha occ. eigenvalues -- -0.42272 -0.42267 -0.37560 -0.30233 -0.30229 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16911 -0.09073 -0.09069 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34678 0.36511 0.36515 0.36898 0.40340 Alpha virt. eigenvalues -- 0.40344 0.44566 0.69016 0.78036 0.78054 Alpha virt. eigenvalues -- 0.99433 1.62996 1.63000 1.67677 1.70544 Alpha virt. eigenvalues -- 1.70545 8.59302 10.07690 10.07876 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.47088 -0.87753 -0.70075 -0.70071 -0.63512 1 1 N 1S 0.99528 -0.18762 -0.00003 0.00000 -0.11262 2 2S 0.02898 0.38296 0.00006 0.00000 0.24382 3 2PX 0.00149 0.06247 0.07182 0.00000 -0.00037 4 2PY -0.00097 -0.04062 0.11053 0.00000 0.00024 5 2PZ 0.00000 0.00000 0.00000 0.13175 0.00000 6 3S -0.01255 0.48004 0.00007 0.00000 0.36315 7 3PX -0.00147 0.06036 0.04268 0.00000 0.01203 8 3PY 0.00096 -0.03927 0.06567 0.00000 -0.00782 9 3PZ 0.00000 0.00000 0.00000 0.07827 0.00000 10 4D 0 -0.00007 0.00481 -0.00832 0.00000 0.00161 11 4D+1 0.00000 0.00000 0.00000 0.00511 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01479 0.00000 13 4D+2 0.00005 -0.00340 0.00933 0.00000 -0.00113 14 4D-2 -0.00012 0.00763 0.00941 0.00000 0.00255 15 2 I 1S 0.00010 0.09225 0.31434 0.00000 -0.21115 16 2S 0.00122 0.12306 0.49975 0.00000 -0.35883 17 3PX -0.00040 -0.04480 -0.02619 0.00000 -0.04493 18 3PY -0.00042 -0.04357 -0.02251 0.00000 -0.02824 19 3PZ 0.00000 0.00000 0.00000 0.01543 0.00000 20 4PX -0.00087 0.00062 -0.00248 0.00000 -0.01277 21 4PY -0.00074 0.00329 -0.01152 0.00000 -0.00352 22 4PZ 0.00000 0.00000 0.00000 0.00033 0.00000 23 3 I 1S 0.00010 0.09226 -0.15721 0.27227 -0.21106 24 2S 0.00122 0.12306 -0.24993 0.43289 -0.35869 25 3PX 0.00007 0.00500 0.00588 0.00438 -0.00552 26 3PY 0.00029 0.03310 0.00011 0.02221 0.03235 27 3PZ -0.00049 -0.05277 0.02104 -0.02096 -0.04166 28 4PX 0.00002 -0.00190 -0.00313 0.00574 -0.00468 29 4PY 0.00064 -0.00061 -0.00095 0.00214 0.00895 30 4PZ -0.00094 0.00268 0.00492 -0.00819 -0.00856 31 4 I 1S 0.00010 0.09226 -0.15721 -0.27227 -0.21106 32 2S 0.00122 0.12306 -0.24993 -0.43289 -0.35869 33 3PX 0.00007 0.00500 0.00588 -0.00438 -0.00552 34 3PY 0.00029 0.03310 0.00011 -0.02221 0.03235 35 3PZ 0.00049 0.05277 -0.02104 -0.02096 0.04166 36 4PX 0.00002 -0.00190 -0.00313 -0.00574 -0.00468 37 4PY 0.00064 -0.00061 -0.00095 -0.00214 0.00895 38 4PZ 0.00094 -0.00268 -0.00492 -0.00819 0.00856 6 7 8 9 10 O O O O O Eigenvalues -- -0.42272 -0.42267 -0.37560 -0.30233 -0.30229 1 1 N 1S -0.00002 0.00000 0.04092 -0.00001 0.00000 2 2S 0.00005 0.00000 -0.10875 0.00000 0.00000 3 2PX 0.22432 0.00000 0.34132 -0.05012 0.00000 4 2PY 0.34529 0.00000 -0.22171 -0.07730 0.00000 5 2PZ 0.00000 0.41180 0.00000 0.00000 -0.09208 6 3S 0.00004 0.00000 -0.12515 0.00009 0.00000 7 3PX 0.17652 0.00000 0.27312 -0.03293 0.00000 8 3PY 0.27174 0.00000 -0.17741 -0.05084 0.00000 9 3PZ 0.00000 0.32405 0.00000 0.00000 -0.06050 10 4D 0 -0.00680 0.00000 -0.01175 0.01444 0.00000 11 4D+1 0.00000 0.01599 0.00000 0.00000 0.01064 12 4D-1 0.00000 -0.01977 0.00000 0.00000 0.01297 13 4D+2 0.02050 0.00000 0.00827 0.00507 0.00000 14 4D-2 0.01341 0.00000 -0.01860 -0.00687 0.00000 15 2 I 1S -0.09251 0.00000 -0.01948 -0.00581 0.00000 16 2S -0.19944 0.00000 -0.04728 -0.00779 0.00000 17 3PX -0.24738 0.00000 0.05689 0.23110 0.00000 18 3PY -0.17284 0.00000 -0.20089 -0.10503 0.00000 19 3PZ 0.00000 0.11484 0.00000 0.00000 0.38456 20 4PX -0.12181 0.00000 0.05538 0.18039 0.00000 21 4PY -0.09556 0.00000 -0.15370 -0.10434 0.00000 22 4PZ 0.00000 0.07183 0.00000 0.00000 0.34150 23 3 I 1S 0.04630 -0.08009 -0.01947 0.00292 -0.00504 24 2S 0.09982 -0.17265 -0.04727 0.00394 -0.00677 25 3PX 0.05624 0.01087 0.16930 0.05698 0.26418 26 3PY -0.01745 0.19679 -0.02798 0.31799 0.00702 27 3PZ 0.17089 -0.18100 -0.11899 0.15031 0.12433 28 4PX 0.03036 0.01515 0.13610 0.05371 0.22924 29 4PY 0.00072 0.10297 -0.02953 0.27362 0.02154 30 4PZ 0.09455 -0.09191 -0.08546 0.14338 0.09335 31 4 I 1S 0.04630 0.08009 -0.01947 0.00292 0.00504 32 2S 0.09982 0.17265 -0.04727 0.00394 0.00677 33 3PX 0.05624 -0.01087 0.16930 0.05698 -0.26418 34 3PY -0.01745 -0.19679 -0.02798 0.31799 -0.00702 35 3PZ -0.17089 -0.18100 0.11899 -0.15031 0.12433 36 4PX 0.03036 -0.01515 0.13610 0.05371 -0.22924 37 4PY 0.00072 -0.10297 -0.02953 0.27362 -0.02154 38 4PZ -0.09455 -0.09191 0.08546 -0.14338 0.09335 11 12 13 14 15 O O O O V Eigenvalues -- -0.28101 -0.28097 -0.26773 -0.25769 -0.16911 1 1 N 1S -0.00003 0.00000 0.00000 -0.06026 -0.07336 2 2S 0.00006 0.00000 0.00000 0.14212 0.13922 3 2PX -0.02999 0.00000 0.00000 -0.25831 0.32099 4 2PY -0.04590 0.00000 0.00000 0.16782 -0.20857 5 2PZ 0.00000 0.05494 0.00021 0.00000 0.00000 6 3S 0.00017 0.00000 0.00000 0.28433 0.52586 7 3PX -0.01892 0.00000 0.00000 -0.21447 0.30614 8 3PY -0.02894 0.00000 0.00000 0.13935 -0.19894 9 3PZ 0.00000 0.03466 0.00014 0.00000 0.00000 10 4D 0 0.00577 0.00000 0.00000 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4PZ 0.03093 0.02969 -0.00772 -0.01364 -0.03006 26 27 28 29 30 26 3PY 0.56536 27 3PZ 0.15491 0.41473 28 4PX -0.00726 0.01954 0.50673 29 4PY 0.46478 0.18012 -0.00235 0.39445 30 4PZ 0.18168 0.30577 0.01428 0.18196 0.24112 31 4 I 1S 0.01944 0.00776 -0.00266 0.02029 0.00772 32 2S 0.04496 0.01519 -0.00480 0.04164 0.01364 33 3PX -0.01791 0.02788 -0.02315 -0.01671 0.03006 34 3PY 0.03154 -0.03716 -0.01765 0.04444 -0.04134 35 3PZ 0.03716 0.10686 -0.02589 0.05667 0.09530 36 4PX -0.01765 0.02589 -0.01833 -0.01549 0.02797 37 4PY 0.04444 -0.05667 -0.01549 0.04596 -0.05329 38 4PZ 0.04134 0.09530 -0.02797 0.05329 0.08047 31 32 33 34 35 31 4 I 1S 0.32202 32 2S 0.52766 0.87216 33 3PX 0.00005 0.00267 0.65614 34 3PY -0.02394 -0.06230 -0.01292 0.56536 35 3PZ -0.03460 -0.08775 -0.02599 -0.15491 0.41473 36 4PX 0.00024 0.00194 0.57573 -0.00726 -0.01954 37 4PY -0.01484 -0.03523 -0.00562 0.46478 -0.18012 38 4PZ -0.02128 -0.04923 -0.01715 -0.18168 0.30577 36 37 38 36 4PX 0.50673 37 4PY -0.00235 0.39445 38 4PZ -0.01428 -0.18196 0.24112 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.03710 0.47795 3 2PX 0.00000 0.00000 0.49203 4 2PY 0.00000 0.00000 0.00000 0.43699 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39687 6 3S -0.05696 0.50569 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20488 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17724 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15707 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00001 -0.00063 0.00021 0.00012 0.00000 16 2S 0.00046 -0.00669 -0.00163 -0.00079 0.00000 17 3PX 0.00002 -0.00082 0.01326 0.00666 0.00000 18 3PY -0.00006 0.00126 0.01081 0.00241 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 20 4PX 0.00092 -0.01135 0.00827 0.00327 0.00000 21 4PY 0.00012 -0.00166 0.01024 0.00067 0.00000 22 4PZ 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32 2S -0.03226 0.00000 -0.00611 -0.01218 0.00011 33 3PX 0.00000 0.00067 0.00000 0.00000 0.00000 34 3PY -0.00610 0.00000 0.00412 0.02750 0.00064 35 3PZ 0.00127 0.00000 0.03467 0.03336 -0.00014 36 4PX 0.00000 -0.00359 0.00000 0.00000 0.00000 37 4PY -0.02316 0.00000 -0.00406 0.01560 0.00044 38 4PZ -0.02042 0.00000 0.02429 0.01392 0.00005 11 12 13 14 15 11 4D+1 0.00087 12 4D-1 0.00000 0.00185 13 4D+2 0.00000 0.00000 0.00142 14 4D-2 0.00000 0.00000 0.00000 0.00160 15 2 I 1S 0.00000 0.00000 0.00002 0.00024 0.32201 16 2S 0.00000 0.00000 0.00001 0.00028 0.42729 17 3PX 0.00000 0.00000 -0.00002 0.00071 0.00000 18 3PY 0.00000 0.00000 0.00079 0.00022 0.00000 19 3PZ 0.00027 0.00024 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00001 0.00012 0.00000 21 4PY 0.00000 0.00000 0.00068 0.00002 0.00000 22 4PZ 0.00032 0.00039 0.00000 0.00000 0.00000 23 3 I 1S 0.00000 0.00026 0.00003 0.00000 0.00000 24 2S 0.00000 0.00028 0.00002 0.00000 0.00000 25 3PX 0.00029 0.00000 0.00000 0.00017 -0.00002 26 3PY 0.00000 0.00019 0.00000 0.00000 -0.00001 27 3PZ 0.00000 0.00146 0.00027 0.00000 0.00001 28 4PX 0.00040 0.00000 0.00000 0.00025 -0.00065 29 4PY 0.00000 0.00000 0.00002 0.00000 -0.00026 30 4PZ 0.00000 0.00042 0.00009 0.00000 0.00035 31 4 I 1S 0.00000 0.00026 0.00003 0.00000 0.00000 32 2S 0.00000 0.00028 0.00002 0.00000 0.00000 33 3PX 0.00029 0.00000 0.00000 0.00017 -0.00002 34 3PY 0.00000 0.00019 0.00000 0.00000 -0.00001 35 3PZ 0.00000 0.00146 0.00027 0.00000 0.00001 36 4PX 0.00040 0.00000 0.00000 0.00025 -0.00065 37 4PY 0.00000 0.00000 0.00002 0.00000 -0.00026 38 4PZ 0.00000 0.00042 0.00009 0.00000 0.00035 16 17 18 19 20 16 2S 0.87214 17 3PX 0.00000 0.48303 18 3PY 0.00000 0.00000 0.48936 19 3PZ 0.00000 0.00000 0.00000 0.66395 20 4PX 0.00000 0.26163 0.00000 0.00000 0.28652 21 4PY 0.00000 0.00000 0.28972 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.42408 0.00000 23 3 I 1S 0.00000 0.00001 -0.00001 -0.00002 0.00040 24 2S 0.00011 0.00035 -0.00025 -0.00052 0.00188 25 3PX -0.00054 -0.00008 -0.00031 -0.00008 -0.00053 26 3PY -0.00019 -0.00001 -0.00022 -0.00024 0.00056 27 3PZ 0.00031 0.00007 -0.00022 -0.00005 0.00138 28 4PX -0.00284 -0.00062 -0.00400 -0.00088 -0.00034 29 4PY -0.00102 0.00021 -0.00224 -0.00274 0.00236 30 4PZ 0.00170 0.00142 -0.00189 -0.00038 0.00484 31 4 I 1S 0.00000 0.00001 -0.00001 -0.00002 0.00040 32 2S 0.00011 0.00035 -0.00025 -0.00052 0.00188 33 3PX -0.00054 -0.00008 -0.00031 -0.00008 -0.00053 34 3PY -0.00019 -0.00001 -0.00022 -0.00024 0.00056 35 3PZ 0.00031 0.00007 -0.00022 -0.00005 0.00138 36 4PX -0.00284 -0.00062 -0.00400 -0.00088 -0.00034 37 4PY -0.00102 0.00021 -0.00224 -0.00274 0.00236 38 4PZ 0.00170 0.00142 -0.00189 -0.00038 0.00484 21 22 23 24 25 21 4PY 0.33740 22 4PZ 0.00000 0.51817 23 3 I 1S -0.00033 -0.00063 0.32202 24 2S -0.00126 -0.00278 0.42729 0.87216 25 3PX -0.00361 -0.00098 0.00000 0.00000 0.65614 26 3PY -0.00195 -0.00311 0.00000 0.00000 0.00000 27 3PZ -0.00231 -0.00058 0.00000 0.00000 0.00000 28 4PX -0.01096 -0.00283 0.00000 0.00000 0.41716 29 4PY -0.00451 -0.00802 0.00000 0.00000 0.00000 30 4PZ -0.00479 -0.00056 0.00000 0.00000 0.00000 31 4 I 1S -0.00033 -0.00063 0.00000 0.00000 0.00000 32 2S -0.00126 -0.00278 0.00000 0.00011 0.00000 33 3PX -0.00361 -0.00098 0.00000 0.00000 -0.00002 34 3PY -0.00195 -0.00311 0.00000 0.00000 0.00000 35 3PZ -0.00231 -0.00058 -0.00002 -0.00042 0.00000 36 4PX -0.01096 -0.00283 0.00000 0.00000 -0.00045 37 4PY -0.00451 -0.00802 0.00000 0.00000 0.00000 38 4PZ -0.00479 -0.00056 -0.00056 -0.00219 0.00000 26 27 28 29 30 26 3PY 0.56536 27 3PZ 0.00000 0.41473 28 4PX 0.00000 0.00000 0.50673 29 4PY 0.33677 0.00000 0.00000 0.39445 30 4PZ 0.00000 0.22155 0.00000 0.00000 0.24112 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00056 32 2S 0.00000 -0.00042 0.00000 0.00000 -0.00219 33 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 34 3PY 0.00002 0.00000 0.00000 0.00086 0.00000 35 3PZ 0.00000 -0.00115 0.00000 0.00000 -0.01157 36 4PX 0.00000 0.00000 -0.00161 0.00000 0.00000 37 4PY 0.00086 0.00000 0.00000 0.00404 0.00000 38 4PZ 0.00000 -0.01157 0.00000 0.00000 -0.02732 31 32 33 34 35 31 4 I 1S 0.32202 32 2S 0.42729 0.87216 33 3PX 0.00000 0.00000 0.65614 34 3PY 0.00000 0.00000 0.00000 0.56536 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.41473 36 4PX 0.00000 0.00000 0.41716 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.33677 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.22155 36 37 38 36 4PX 0.50673 37 4PY 0.00000 0.39445 38 4PZ 0.00000 0.00000 0.24112 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88685 3 2PX 0.73632 4 2PY 0.66761 5 2PZ 0.61749 6 3S 1.10112 7 3PX 0.61851 8 3PY 0.57396 9 3PZ 0.54141 10 4D 0 0.00448 11 4D+1 0.00284 12 4D-1 0.00769 13 4D+2 0.00377 14 4D-2 0.00404 15 2 I 1S 0.73787 16 2S 1.23569 17 3PX 0.81175 18 3PY 0.82598 19 3PZ 1.08058 20 4PX 0.54604 21 4PY 0.60705 22 4PZ 0.90034 23 3 I 1S 0.73788 24 2S 1.23569 25 3PX 1.06794 26 3PY 0.93449 27 3PZ 0.71579 28 4PX 0.89478 29 4PY 0.70905 30 4PZ 0.44976 31 4 I 1S 0.73788 32 2S 1.23569 33 3PX 1.06794 34 3PY 0.93449 35 3PZ 0.71579 36 4PX 0.89478 37 4PY 0.70905 38 4PZ 0.44976 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535520 0.076123 0.076158 0.076158 2 I 0.076123 6.778001 -0.054413 -0.054413 3 I 0.076158 -0.054413 6.778260 -0.054634 4 I 0.076158 -0.054413 -0.054634 6.778260 Mulliken charges: 1 1 N -0.763958 2 I 0.254701 3 I 0.254628 4 I 0.254628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763958 2 I 0.254701 3 I 0.254628 4 I 0.254628 APT charges: 1 1 N 0.637700 2 I -0.212593 3 I -0.212553 4 I -0.212553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637700 2 I -0.212593 3 I -0.212553 4 I -0.212553 Electronic spatial extent (au): = 476.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0964 Y= -0.7126 Z= 0.0000 Tot= 1.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3985 YY= -63.6052 ZZ= -61.5790 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5376 YY= 0.2557 ZZ= 2.2819 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0866 YYY= -0.0820 ZZZ= 0.0000 XYY= 9.1642 XXY= 5.9279 XXZ= 0.0000 XZZ= -2.8163 YZZ= -18.4869 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5670 YYYY= -637.6652 ZZZZ= -804.8761 XXXY= -157.1854 XXXZ= 0.0000 YYYX= -146.5883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5400 XXZZ= -209.3966 YYZZ= -230.4836 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.2725 N-N= 5.724040390396D+01 E-N=-3.074073043515D+02 KE= 6.374292445735D+01 Symmetry A' KE= 5.774090810681D+01 Symmetry A" KE= 6.002016350547D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.470879 22.065456 2 O -0.877527 1.502790 3 O -0.700753 0.419805 4 O -0.700707 0.419814 5 O -0.635115 0.892840 6 O -0.422715 0.988422 7 O -0.422670 0.988483 8 O -0.375602 0.986046 9 O -0.302325 0.505135 10 O -0.302288 0.505227 11 O -0.281012 0.532521 12 O -0.280975 0.532633 13 O -0.267730 0.554852 14 O -0.257690 0.977440 15 V -0.169113 1.205861 16 V -0.090734 1.376754 17 V -0.090690 1.376846 18 V 0.341210 0.849562 19 V 0.346704 0.936052 20 V 0.346779 0.936458 21 V 0.365114 0.854982 22 V 0.365152 0.855166 23 V 0.368983 0.970996 24 V 0.403398 0.867130 25 V 0.403440 0.867126 26 V 0.445658 0.886955 27 V 0.690164 2.727474 28 V 0.780364 2.861239 29 V 0.780538 2.861327 30 V 0.994328 3.097602 31 V 1.629958 2.816447 32 V 1.629997 2.816440 33 V 1.676765 2.862934 34 V 1.705441 2.961290 35 V 1.705451 2.961300 36 V 8.593020 2.420687 37 V 10.076902 2.656800 38 V 10.078764 2.657003 Total kinetic energy from orbitals= 6.374292445735D+01 Exact polarizability: 37.857 38.088 71.744 0.000 0.000 96.408 Approx polarizability: 64.616 58.783 116.942 0.000 0.000 154.916 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: jc6116_day1_NI3 Storage needed: 4538 in NPA, 5920 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38238 2 N 1 S Val( 2S) 1.86230 -0.81108 3 N 1 S Ryd( 3S) 0.00133 1.02258 4 N 1 px Val( 2p) 1.40696 -0.30790 5 N 1 px Ryd( 3p) 0.00070 0.71022 6 N 1 py Val( 2p) 1.31386 -0.31196 7 N 1 py Ryd( 3p) 0.00080 0.76487 8 N 1 pz Val( 2p) 1.24591 -0.31489 9 N 1 pz Ryd( 3p) 0.00087 0.80456 10 N 1 dxy Ryd( 3d) 0.00168 1.66694 11 N 1 dxz Ryd( 3d) 0.00086 1.63013 12 N 1 dyz Ryd( 3d) 0.00203 1.67753 13 N 1 dx2y2 Ryd( 3d) 0.00146 1.64476 14 N 1 dz2 Ryd( 3d) 0.00110 1.65536 15 I 2 S Val( 5S) 1.94412 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44777 17 I 2 px Val( 5p) 1.35127 -0.25998 18 I 2 px Ryd( 6p) 0.00221 0.40722 19 I 2 py Val( 5p) 1.43801 -0.27314 20 I 2 py Ryd( 6p) 0.00124 0.43057 21 I 2 pz Val( 5p) 1.98211 -0.29145 22 I 2 pz Ryd( 6p) 0.00080 0.41275 23 I 3 S Val( 5S) 1.94413 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44829 25 I 3 px Val( 5p) 1.96109 -0.29026 26 I 3 px Ryd( 6p) 0.00053 0.39744 27 I 3 py Val( 5p) 1.64135 -0.27490 28 I 3 py Ryd( 6p) 0.00155 0.41233 29 I 3 pz Val( 5p) 1.16902 -0.25941 30 I 3 pz Ryd( 6p) 0.00216 0.44085 31 I 4 S Val( 5S) 1.94413 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44829 33 I 4 px Val( 5p) 1.96109 -0.29026 34 I 4 px Ryd( 6p) 0.00053 0.39744 35 I 4 py Val( 5p) 1.64135 -0.27490 36 I 4 py Ryd( 6p) 0.00155 0.41233 37 I 4 pz Val( 5p) 1.16902 -0.25941 38 I 4 pz Ryd( 6p) 0.00216 0.44085 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.83981 1.99995 5.82903 0.01083 7.83981 I 2 0.27999 46.00000 6.71551 0.00450 52.72001 I 3 0.27991 46.00000 6.71560 0.00450 52.72009 I 4 0.27991 46.00000 6.71560 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97573 0.02432 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97573 ( 99.9067% of 26) Natural Minimal Basis 165.97568 ( 99.9854% of 166) Natural Rydberg Basis 0.02432 ( 0.0146% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80386 0.19614 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80390 ( 99.246% of 26) ================== ============================ Total Lewis 165.80386 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18672 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19614 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.8757 0.0000 0.4038 -0.0028 0.0000 0.0000 0.0161 0.0000 0.0000 0.0260 -0.0176 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.7188 0.0475 -0.6624 0.0330 0.0000 0.0000 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.2089 -0.0020 0.6222 -0.0001 -0.7065 0.0020 0.0142 -0.0138 0.0269 0.0103 -0.0049 ( 37.18%) 0.6097* I 3 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 -0.0554 -0.0038 -0.5294 0.0344 0.8199 -0.0464 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.82%) 0.7926* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.2089 -0.0020 0.6222 -0.0001 0.7065 -0.0020 0.0142 0.0138 -0.0269 0.0103 -0.0049 ( 37.18%) 0.6097* I 4 s( 4.11%)p23.32( 95.89%) -0.2022 -0.0156 -0.0554 -0.0038 -0.5294 0.0344 -0.8199 0.0464 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99888) LP ( 1) N 1 s( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 -0.3807 -0.0099 0.2474 0.0065 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0075 0.0107 6. (1.99963) LP ( 1) I 2 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 0.3836 -0.0034 -0.1381 -0.0069 0.0000 0.0000 7. (1.98239) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0118 8. (1.95443) LP ( 3) I 2 s( 12.54%)p 6.98( 87.46%) 0.3540 0.0005 -0.5779 -0.0051 0.7352 0.0086 0.0000 0.0000 9. (1.99963) LP ( 1) I 3 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 0.3074 0.0028 -0.2555 0.0027 0.0805 -0.0066 10. (1.98245) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 0.4705 0.0056 0.7264 0.0086 0.5009 0.0059 11. (1.95446) LP ( 3) I 3 s( 12.54%)p 6.98( 87.46%) 0.3541 0.0005 -0.8252 -0.0087 0.3545 0.0030 0.2605 0.0038 12. (1.99963) LP ( 1) I 4 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0014 0.3074 0.0028 -0.2555 0.0027 -0.0805 0.0066 13. (1.98245) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 0.4705 0.0056 0.7264 0.0086 -0.5009 -0.0059 14. (1.95446) LP ( 3) I 4 s( 12.54%)p 6.98( 87.46%) 0.3541 0.0005 -0.8252 -0.0087 0.3545 0.0030 -0.2605 -0.0038 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8749 -0.0081 0.1648 0.0052 -0.1030 0.0000 0.0000 0.3520 0.0000 0.0000 -0.1565 0.2193 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0035 0.0050 -0.4608 0.0078 -0.7117 0.0000 0.0000 -0.2459 0.0000 0.0000 0.0946 0.4601 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 -0.2777 -0.4515 0.0000 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4507 0.0000 0.8262 0.3382 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0001 -0.0011 0.2462 -0.0017 0.3771 0.0000 0.0000 -0.1280 0.0000 0.0000 0.6141 0.6353 20. (0.00031) RY*( 6) N 1 s( 3.01%)p32.01( 96.21%)d 0.26( 0.78%) 0.0000 -0.0111 0.1730 0.0051 -0.8225 -0.0033 0.5343 0.0000 0.0000 0.0700 0.0000 0.0000 -0.0303 0.0449 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.01%)d11.49( 91.99%) 0.0000 0.0000 0.0002 0.0227 0.1522 0.0350 0.2348 0.0000 0.0000 -0.5434 0.0000 0.0000 -0.6993 0.3683 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.97%)d11.54( 92.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2792 0.0000 -0.4898 0.8248 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.43%)p 0.00( 0.06%)d 3.89( 79.51%) 24. (0.00070) RY*( 1) I 2 s( 8.12%)p11.32( 91.88%) -0.0062 0.2848 0.0460 0.8030 0.0384 0.5201 0.0000 0.0000 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9999 26. (0.00026) RY*( 3) I 2 s( 17.11%)p 4.85( 82.89%) -0.0005 0.4136 0.0073 -0.5938 -0.0065 0.6901 0.0000 0.0000 27. (0.00001) RY*( 4) I 2 s( 74.76%)p 0.34( 25.24%) 28. (0.00070) RY*( 1) I 3 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 -0.0008 0.0891 -0.0337 -0.5769 0.0496 0.7577 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0055 0.4703 -0.0085 0.7279 -0.0060 0.4989 30. (0.00026) RY*( 3) I 3 s( 17.12%)p 4.84( 82.88%) -0.0004 0.4137 0.0085 -0.8030 -0.0046 0.3686 -0.0014 0.2191 31. (0.00001) RY*( 4) I 3 s( 74.71%)p 0.34( 25.29%) 32. (0.00070) RY*( 1) I 4 s( 8.15%)p11.27( 91.85%) -0.0062 0.2854 -0.0008 0.0891 -0.0337 -0.5769 -0.0496 -0.7577 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0055 0.4703 -0.0085 0.7279 0.0060 -0.4989 34. (0.00026) RY*( 3) I 4 s( 17.12%)p 4.84( 82.88%) -0.0004 0.4137 0.0085 -0.8030 -0.0046 0.3686 0.0014 -0.2191 35. (0.00001) RY*( 4) I 4 s( 74.71%)p 0.34( 25.29%) 36. (0.06229) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.8757 0.0000 -0.4038 0.0028 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0260 0.0176 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.7188 -0.0475 0.6624 -0.0330 0.0000 0.0000 37. (0.06222) BD*( 1) N 1 - I 3 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.2089 0.0020 -0.6222 0.0001 0.7065 -0.0020 -0.0142 0.0138 -0.0269 -0.0103 0.0049 ( 62.82%) -0.7926* I 3 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 0.0554 0.0038 0.5294 -0.0344 -0.8199 0.0464 38. (0.06222) BD*( 1) N 1 - I 4 ( 37.18%) 0.6097* N 1 s( 6.89%)p13.50( 92.99%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.2089 0.0020 -0.6222 0.0001 -0.7065 0.0020 -0.0142 -0.0138 0.0269 -0.0103 0.0049 ( 62.82%) -0.7926* I 4 s( 4.11%)p23.32( 95.89%) 0.2022 0.0156 0.0554 0.0038 0.5294 -0.0344 0.8199 -0.0464 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 90.0 39.0 90.0 24.6 14.4 90.0 223.2 4.2 2. BD ( 1) N 1 - I 3 34.6 270.0 43.0 288.7 14.4 147.2 83.2 4.2 3. BD ( 1) N 1 - I 4 145.4 270.0 137.0 288.7 14.4 32.8 83.2 4.2 7. LP ( 2) I 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 90.0 128.1 -- -- -- -- 10. LP ( 2) I 3 -- -- 59.9 57.1 -- -- -- -- 11. LP ( 3) I 3 -- -- 73.8 156.8 -- -- -- -- 13. LP ( 2) I 4 -- -- 120.1 57.1 -- -- -- -- 14. LP ( 3) I 4 -- -- 106.2 156.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49950 2. BD ( 1) N 1 - I 3 1.99849 -0.49947 3. BD ( 1) N 1 - I 4 1.99849 -0.49947 4. CR ( 1) N 1 1.99995 -14.38229 5. LP ( 1) N 1 1.99888 -0.67856 6. LP ( 1) I 2 1.99963 -0.61227 7. LP ( 2) I 2 1.98239 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95443 -0.33423 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61225 10. LP ( 2) I 3 1.98245 -0.29153 38(v),36(v) 11. LP ( 3) I 3 1.95446 -0.33425 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61225 13. LP ( 2) I 4 1.98245 -0.29153 37(v),36(v) 14. LP ( 3) I 4 1.95446 -0.33425 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09023 16. RY*( 2) N 1 0.00104 0.98269 17. RY*( 3) N 1 0.00104 0.98253 18. RY*( 4) N 1 0.00037 1.48634 19. RY*( 5) N 1 0.00037 1.48648 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64396 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57329 24. RY*( 1) I 2 0.00070 1.51821 25. RY*( 2) I 2 0.00052 0.41285 26. RY*( 3) I 2 0.00026 1.99363 27. RY*( 4) I 2 0.00001 6.76195 28. RY*( 1) I 3 0.00070 1.52207 29. RY*( 2) I 3 0.00052 0.41282 30. RY*( 3) I 3 0.00026 1.99429 31. RY*( 4) I 3 0.00001 6.75805 32. RY*( 1) I 4 0.00070 1.52207 33. RY*( 2) I 4 0.00052 0.41282 34. RY*( 3) I 4 0.00026 1.99429 35. RY*( 4) I 4 0.00001 6.75805 36. BD*( 1) N 1 - I 2 0.06229 -0.09547 37. BD*( 1) N 1 - I 3 0.06222 -0.09548 38. BD*( 1) N 1 - I 4 0.06222 -0.09548 ------------------------------- Total Lewis 165.80386 ( 99.8818%) Valence non-Lewis 0.18672 ( 0.1125%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 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 --- -5.5587 -5.4901 -0.0003 -0.0002 0.0003 6.5130 Low frequencies --- 101.1565 101.2827 148.4562 Diagonal vibrational polarizability: 4.5967729 9.1835459 12.4857183 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 -- 101.1554 101.2766 148.4554 Red. masses -- 115.4278 116.4239 104.7243 Frc consts -- 0.6959 0.7036 1.3598 IR Inten -- 0.9786 1.0789 0.8840 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 -0.24 0.00 2 53 0.29 0.46 0.00 0.00 0.00 0.56 0.27 0.44 0.00 3 53 -0.15 -0.24 -0.47 0.26 0.40 -0.26 -0.15 -0.21 0.45 4 53 -0.15 -0.24 0.47 -0.26 -0.40 -0.26 -0.15 -0.21 -0.45 4 5 6 A' A' A" Frequencies -- 356.4537 466.7326 471.9841 Red. masses -- 14.8169 14.7233 14.7073 Frc consts -- 1.1092 1.8897 1.9304 IR Inten -- 1.0929 80.1031 79.9236 Atom AN X Y Z X Y Z X Y Z 1 7 0.83 -0.54 0.00 0.54 0.84 0.00 0.00 0.00 1.00 2 53 -0.05 -0.01 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.02 3 53 -0.02 0.03 -0.03 0.00 -0.03 0.02 -0.01 0.03 -0.05 4 53 -0.02 0.03 0.03 0.00 -0.03 -0.02 0.01 -0.03 -0.05 ------------------- - 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 -- 2952.995042955.923875864.93752 X 0.54479 0.00000 0.83857 Y 0.83857 0.00000 -0.54479 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): 0.61116 0.61055 0.30772 Zero-point vibrational energy 9845.6 (Joules/Mol) 2.35316 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.54 145.71 213.59 512.86 671.52 (Kelvin) 679.08 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 88.284 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 3.432 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 1.324 0.747 Vibration 6 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.295400D+15 14.470411 33.319352 Total V=0 0.156778D+17 16.195285 37.291022 Vib (Bot) 0.374190D+00 -0.426908 -0.982993 Vib (Bot) 1 0.202838D+01 0.307149 0.707238 Vib (Bot) 2 0.202591D+01 0.306619 0.706017 Vib (Bot) 3 0.136646D+01 0.135598 0.312226 Vib (Bot) 4 0.515416D+00 -0.287842 -0.662780 Vib (Bot) 5 0.362387D+00 -0.440828 -1.015043 Vib (Bot) 6 0.356775D+00 -0.447606 -1.030650 Vib (V=0) 0.198594D+02 1.297966 2.988677 Vib (V=0) 1 0.258910D+01 0.413148 0.951309 Vib (V=0) 2 0.258669D+01 0.412745 0.950381 Vib (V=0) 3 0.195507D+01 0.291162 0.670425 Vib (V=0) 4 0.121809D+01 0.085680 0.197284 Vib (V=0) 5 0.111751D+01 0.048253 0.111107 Vib (V=0) 6 0.111424D+01 0.046978 0.108171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.256127D+07 6.408456 14.756015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000040065 0.000068159 0.000000000 2 53 -0.000102082 0.000037098 0.000000000 3 53 0.000031009 -0.000052628 0.000018794 4 53 0.000031009 -0.000052628 -0.000018794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102082 RMS 0.000046741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.07711 Y1 0.02091 0.09557 Z1 0.00000 0.00000 0.11181 X2 -0.04952 -0.02867 0.00000 0.04962 Y2 -0.02079 -0.02959 0.00000 0.04130 0.04911 Z2 0.00000 0.00000 -0.01651 0.00000 0.00000 X3 -0.01379 0.00388 -0.00749 -0.00005 -0.01026 Y3 -0.00006 -0.03299 0.02590 -0.00632 -0.00976 Z3 -0.00176 0.02230 -0.04765 0.00643 0.00860 X4 -0.01379 0.00388 0.00749 -0.00005 -0.01026 Y4 -0.00006 -0.03299 -0.02590 -0.00632 -0.00976 Z4 0.00176 -0.02230 -0.04765 -0.00643 -0.00860 Z2 X3 Y3 Z3 X4 Z2 0.01946 X3 0.00888 0.01103 Y3 0.00820 0.00708 0.03594 Z3 -0.00148 -0.00303 -0.03250 0.07004 X4 -0.00888 0.00282 -0.00070 -0.00164 0.01103 Y4 -0.00820 -0.00070 0.00681 0.00160 0.00708 Z4 -0.00148 0.00164 -0.00160 -0.02091 0.00303 Y4 Z4 Y4 0.03594 Z4 0.03250 0.07004 ITU= 0 Eigenvalues --- 0.04473 0.04520 0.06660 0.13761 0.17016 Eigenvalues --- 0.17245 Angle between quadratic step and forces= 48.89 degrees. ClnCor: largest displacement from symmetrization is 5.12D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02434 0.00004 0.00000 0.00041 0.00041 -1.02393 Y1 0.66670 0.00007 0.00000 0.00061 0.00061 0.66731 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.18397 -0.00010 0.00000 -0.00011 -0.00011 2.18386 Y2 3.26284 0.00004 0.00000 0.00013 0.00013 3.26297 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.02434 0.00003 0.00000 -0.00015 -0.00015 -1.02449 Y3 -1.67545 -0.00005 0.00000 -0.00037 -0.00037 -1.67582 Z3 3.39830 0.00002 0.00000 -0.00007 -0.00007 3.39823 X4 -1.02434 0.00003 0.00000 -0.00015 -0.00015 -1.02449 Y4 -1.67545 -0.00005 0.00000 -0.00037 -0.00037 -1.67582 Z4 -3.39830 -0.00002 0.00000 0.00007 0.00007 -3.39823 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-5.027214D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|Gen|I3N1|JC6116|21-May- 2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput||jc6116_day1_NI3||0,1|N,-0.542057,0.352804,0.|I,1.155706,1.726 622,0.|I,-0.542057,-0.886609,1.798303|I,-0.542057,-0.886609,-1.798303| |Version=EM64W-G09RevD.01|State=1-A'|HF=-88.808677|RMSD=1.195e-009|RMS F=4.674e-005|ZeroPoint=0.00375|Thermal=0.0095429|Dipole=0.4313741,-0.2 803401,0.|DipoleDeriv=0.2067426,0.5329441,0.,0.5327833,0.680274,0.,0., 0.,1.0260822,-0.4057514,-0.5389857,0.,-0.3863959,-0.3062346,0.,0.,0.,0 .0742078,0.0995044,0.0030208,-0.028387,-0.0731937,-0.1870197,0.4481794 ,0.0823016,0.376367,-0.550145,0.0995044,0.0030208,0.028387,-0.0731937, -0.1870197,-0.4481794,-0.0823016,-0.376367,-0.550145|Polar=37.8573099, 38.0875683,71.7443965,0.,0.,96.4082768|PG=CS [SG(I1N1),X(I2)]|NImag=0| |0.07711102,0.02091250,0.09556911,0.,0.,0.11180540,-0.04952421,-0.0286 7132,0.,0.04962381,-0.02078648,-0.02959481,0.,0.04130278,0.04911467,0. ,0.,-0.01650683,0.,0.,0.01946305,-0.01379341,0.00387941,-0.00749498,-0 .00004980,-0.01025815,0.00888393,0.01102726,-0.00006301,-0.03298715,0. 02589785,-0.00631573,-0.00975993,0.00820368,0.00708132,0.03593750,-0.0 0175613,0.02229640,-0.04764929,0.00642541,0.00860241,-0.00147811,-0.00 302911,-0.03250017,0.07003972,-0.01379341,0.00387941,0.00749498,-0.000 04980,-0.01025815,-0.00888393,0.00281595,-0.00070257,-0.00164017,0.011 02726,-0.00006301,-0.03298715,-0.02589785,-0.00631573,-0.00975993,-0.0 0820368,-0.00070257,0.00680958,0.00160136,0.00708132,0.03593750,0.0017 5613,-0.02229640,-0.04764929,-0.00642541,-0.00860241,-0.00147811,0.001 64017,-0.00160136,-0.02091232,0.00302911,0.03250017,0.07003972||-0.000 04006,-0.00006816,0.,0.00010208,-0.00003710,0.,-0.00003101,0.00005263, -0.00001879,-0.00003101,0.00005263,0.00001879|||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 15:46:21 2019.