Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9436. 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 16-May-2019 ****************************************** %chk=H:\2nd Year Inorg Comp\Day 1 New\EKM_NI3_OPTFREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfin put ---------------------------------------------------------------------- 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=3,28=1,40=1/1,7; 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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------- NI3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64676 I 0. 2.07751 -0.02849 I -1.79918 -1.03876 -0.02849 I 1.79918 -1.03876 -0.02849 Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I2 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) 2.1845 estimate D2E/DX2 ! ! R2 R(1,3) 2.1845 estimate D2E/DX2 ! ! R3 R(1,4) 2.1845 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8963 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8963 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8963 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -123.6715 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646758 2 53 0 0.000000 2.077515 -0.028489 3 53 0 -1.799181 -1.038757 -0.028489 4 53 0 1.799181 -1.038757 -0.028489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184497 0.000000 3 I 2.184497 3.598361 0.000000 4 I 2.184497 3.598361 3.598361 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646773 2 53 0 0.000000 2.077515 -0.028474 3 53 0 -1.799181 -1.038757 -0.028474 4 53 0 1.799181 -1.038757 -0.028474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6105644 0.6105644 0.3075705 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 57.2275065577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085876767 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47099 -0.87740 -0.70070 -0.70070 -0.63516 Alpha occ. eigenvalues -- -0.42264 -0.42264 -0.37554 -0.30229 -0.30229 Alpha occ. eigenvalues -- -0.28100 -0.28100 -0.26776 -0.25773 Alpha virt. eigenvalues -- -0.16919 -0.09082 -0.09082 0.34122 0.34677 Alpha virt. eigenvalues -- 0.34677 0.36518 0.36518 0.36894 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44577 0.69013 0.78042 0.78042 Alpha virt. eigenvalues -- 0.99412 1.63004 1.63004 1.67674 1.70535 Alpha virt. eigenvalues -- 1.70535 8.59351 10.07698 10.07698 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47099 -0.87740 -0.70070 -0.70070 -0.63516 1 1 N 1S 0.99528 -0.18764 0.00000 0.00000 -0.11260 2 2S 0.02898 0.38306 0.00000 0.00000 0.24382 3 2PX 0.00000 0.00000 -0.13167 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13167 0.00000 5 2PZ -0.00177 -0.07447 0.00000 0.00000 0.00045 6 3S -0.01254 0.48007 0.00000 0.00000 0.36300 7 3PX 0.00000 0.00000 -0.07823 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07823 0.00000 9 3PZ 0.00175 -0.07196 0.00000 0.00000 -0.01432 10 4D 0 0.00015 -0.00963 0.00000 0.00000 -0.00321 11 4D+1 0.00000 0.00000 0.01233 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01233 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09224 0.00000 0.31439 -0.21110 16 2S 0.00122 0.12307 0.00000 0.49988 -0.35872 17 3PX 0.00000 0.00000 -0.01541 0.00000 0.00000 18 3PY -0.00057 -0.06091 0.00000 -0.03305 -0.04811 19 3PZ 0.00010 0.01384 0.00000 0.00974 0.02221 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00307 0.00000 -0.01103 -0.00989 22 4PZ 0.00033 0.00127 0.00000 -0.00422 0.00879 23 3 I 1S 0.00010 0.09224 0.27227 -0.15720 -0.21110 24 2S 0.00122 0.12307 0.43291 -0.24994 -0.35872 25 3PX 0.00049 0.05275 0.02094 -0.02099 0.04166 26 3PY 0.00028 0.03045 0.02099 0.00330 0.02406 27 3PZ 0.00010 0.01384 0.00844 -0.00487 0.02221 28 4PX 0.00094 -0.00266 0.00819 -0.00492 0.00857 29 4PY 0.00055 -0.00154 0.00492 -0.00251 0.00495 30 4PZ 0.00033 0.00127 -0.00365 0.00211 0.00879 31 4 I 1S 0.00010 0.09224 -0.27227 -0.15720 -0.21110 32 2S 0.00122 0.12307 -0.43291 -0.24994 -0.35872 33 3PX -0.00049 -0.05275 0.02094 0.02099 -0.04166 34 3PY 0.00028 0.03045 -0.02099 0.00330 0.02406 35 3PZ 0.00010 0.01384 -0.00844 -0.00487 0.02221 36 4PX -0.00094 0.00266 0.00819 0.00492 -0.00857 37 4PY 0.00055 -0.00154 -0.00492 -0.00251 0.00495 38 4PZ 0.00033 0.00127 0.00365 0.00211 0.00879 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42264 -0.42264 -0.37554 -0.30229 -0.30229 1 1 N 1S 0.00000 0.00000 -0.04091 0.00000 0.00000 2 2S 0.00000 0.00000 0.10875 0.00000 0.00000 3 2PX 0.41182 0.00000 0.00000 0.00000 -0.09206 4 2PY 0.00000 0.41182 0.00000 -0.09206 0.00000 5 2PZ 0.00000 0.00000 0.40707 0.00000 0.00000 6 3S 0.00000 0.00000 0.12515 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 0.00000 -0.06049 8 3PY 0.00000 0.32404 0.00000 -0.06049 0.00000 9 3PZ 0.00000 0.00000 0.32569 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02348 0.00000 0.00000 11 4D+1 -0.02417 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02417 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00786 0.00000 0.01666 0.00000 14 4D-2 -0.00786 0.00000 0.00000 0.00000 0.01666 15 2 I 1S 0.00000 -0.09244 0.01946 -0.00581 0.00000 16 2S 0.00000 -0.19926 0.04722 -0.00780 0.00000 17 3PX 0.11476 0.00000 0.00000 0.00000 0.38443 18 3PY 0.00000 -0.27977 0.13747 0.03780 0.00000 19 3PZ 0.00000 0.11325 0.15715 -0.25113 0.00000 20 4PX 0.07182 0.00000 0.00000 0.00000 0.34143 21 4PY 0.00000 -0.14660 0.09874 0.01077 0.00000 22 4PZ 0.00000 0.05012 0.13022 -0.20823 0.00000 23 3 I 1S 0.08006 0.04622 0.01946 0.00291 0.00503 24 2S 0.17256 0.09963 0.04722 0.00390 0.00676 25 3PX -0.18114 -0.17084 -0.11905 -0.15010 0.12446 26 3PY -0.17084 0.01613 -0.06873 0.29777 -0.15010 27 3PZ -0.09808 -0.05663 0.15715 0.12556 0.21748 28 4PX -0.09199 -0.09458 -0.08551 -0.14318 0.09344 29 4PY -0.09458 0.01721 -0.04937 0.25877 -0.14318 30 4PZ -0.04340 -0.02506 0.13022 0.10412 0.18034 31 4 I 1S -0.08006 0.04622 0.01946 0.00291 -0.00503 32 2S -0.17256 0.09963 0.04722 0.00390 -0.00676 33 3PX -0.18114 0.17084 0.11905 0.15010 0.12446 34 3PY 0.17084 0.01613 -0.06873 0.29777 0.15010 35 3PZ 0.09808 -0.05663 0.15715 0.12556 -0.21748 36 4PX -0.09199 0.09458 0.08551 0.14318 0.09344 37 4PY 0.09458 0.01721 -0.04937 0.25877 0.14318 38 4PZ 0.04340 -0.02506 0.13022 0.10412 -0.18034 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28100 -0.28100 -0.26776 -0.25773 -0.16919 1 1 N 1S 0.00000 0.00000 0.00000 -0.06026 -0.07329 2 2S 0.00000 0.00000 0.00000 0.14213 0.13914 3 2PX 0.05485 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05485 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30779 -0.38299 6 3S 0.00000 0.00000 0.00000 0.28432 0.52519 7 3PX 0.03461 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03461 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25549 -0.36514 10 4D 0 0.00000 0.00000 0.00000 -0.00434 0.01577 11 4D+1 -0.01202 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01202 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 -0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00743 0.00000 -0.00868 -0.03129 16 2S 0.00000 -0.01634 0.00000 -0.00879 -0.07385 17 3PX -0.21452 0.00000 0.35314 0.00000 0.00000 18 3PY 0.00000 0.22787 0.00000 0.08979 0.27057 19 3PZ 0.00000 0.36802 0.00000 -0.28925 0.00062 20 4PX -0.19756 0.00000 0.31364 0.00000 0.00000 21 4PY 0.00000 0.19558 0.00000 0.06610 0.32818 22 4PZ 0.00000 0.32814 0.00000 -0.25926 -0.02055 23 3 I 1S -0.00643 0.00371 0.00000 -0.00868 -0.03129 24 2S -0.01415 0.00817 0.00000 -0.00879 -0.07385 25 3PX -0.22453 0.00578 -0.17657 -0.07776 -0.23432 26 3PY -0.00578 0.21786 0.30583 -0.04490 -0.13528 27 3PZ 0.31871 -0.18401 0.00000 -0.28925 0.00062 28 4PX -0.19608 -0.00086 -0.15682 -0.05725 -0.28421 29 4PY 0.00086 0.19706 0.27162 -0.03305 -0.16409 30 4PZ 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-0.00890 34 3PY -0.00947 0.00328 0.01251 0.00184 -0.01404 35 3PZ 0.00351 -0.00203 0.00272 -0.00470 0.01299 36 4PX 0.00902 -0.00520 0.00320 0.00733 -0.00963 37 4PY -0.00520 0.00301 0.01103 0.00320 -0.01441 38 4PZ 0.00549 -0.00317 0.00164 -0.00283 0.01328 16 17 18 19 20 16 2S 0.87210 17 3PX 0.00000 0.66385 18 3PY 0.10134 0.00000 0.33140 19 3PZ -0.03610 0.00000 0.07216 0.64094 20 4PX 0.00000 0.58529 0.00000 0.00000 0.51827 21 4PY 0.05685 0.00000 0.21230 0.09756 0.00000 22 4PZ -0.02080 0.00000 0.09428 0.54871 0.00000 23 3 I 1S 0.00040 0.01661 -0.00069 0.01299 0.01730 24 2S 0.00237 0.03753 -0.00428 0.02915 0.03470 25 3PX 0.02247 0.02509 0.03113 0.05142 0.03691 26 3PY -0.03036 0.06322 0.07957 0.02079 0.06708 27 3PZ 0.02915 0.00770 -0.05492 0.00668 0.00849 28 4PX 0.02117 0.02384 0.00774 0.05631 0.02969 29 4PY -0.02785 0.05953 0.08011 0.02271 0.05869 30 4PZ 0.02669 0.00688 -0.06478 0.01265 0.00463 31 4 I 1S 0.00040 -0.01661 -0.00069 0.01299 -0.01730 32 2S 0.00237 -0.03753 -0.00428 0.02915 -0.03470 33 3PX -0.02247 0.02509 -0.03113 -0.05142 0.03691 34 3PY -0.03036 -0.06322 0.07957 0.02079 -0.06708 35 3PZ 0.02915 -0.00770 -0.05492 0.00668 -0.00849 36 4PX -0.02117 0.02384 -0.00774 -0.05631 0.02969 37 4PY -0.02785 -0.05953 0.08011 0.02271 -0.05869 38 4PZ 0.02669 -0.00688 -0.06478 0.01265 -0.00463 21 22 23 24 25 21 4PY 0.14842 22 4PZ 0.10054 0.47563 23 3 I 1S -0.00113 0.01328 0.32201 24 2S -0.00440 0.02669 0.52764 0.87210 25 3PX 0.01529 0.05954 -0.03463 -0.08776 0.41451 26 3PY 0.06703 0.02643 -0.01999 -0.05067 -0.14395 27 3PZ -0.06012 0.01265 -0.01305 -0.03610 -0.06249 28 4PX -0.00023 0.05719 -0.02129 -0.04924 0.30555 29 4PY 0.06344 0.02767 -0.01229 -0.02843 -0.16151 30 4PZ -0.06336 0.01494 -0.00828 -0.02080 -0.08165 31 4 I 1S -0.00113 0.01328 -0.00043 0.00040 -0.00771 32 2S -0.00440 0.02669 0.00040 0.00237 -0.01506 33 3PX -0.01529 -0.05954 0.00771 0.01506 0.10681 34 3PY 0.06703 0.02643 0.01473 0.03464 0.01605 35 3PZ -0.06012 0.01265 0.01299 0.02915 0.04371 36 4PX 0.00023 -0.05719 0.00767 0.01354 0.09517 37 4PY 0.06344 0.02767 0.01554 0.03225 0.03345 38 4PZ -0.06336 0.01494 0.01328 0.02669 0.05266 26 27 28 29 30 26 3PY 0.58074 27 3PZ -0.03608 0.64094 28 4PX -0.16151 -0.08449 0.24088 29 4PY 0.49204 -0.04878 -0.16015 0.42580 30 4PZ -0.04714 0.54871 -0.08707 -0.05027 0.47563 31 4 I 1S 0.01473 0.01299 -0.00767 0.01554 0.01328 32 2S 0.03464 0.02915 -0.01354 0.03225 0.02669 33 3PX -0.01605 -0.04371 0.09517 -0.03345 -0.05266 34 3PY -0.00215 0.03413 0.01835 0.00878 0.03835 35 3PZ 0.03413 0.00668 0.04782 0.03741 0.01265 36 4PX -0.01835 -0.04782 0.08032 -0.02946 -0.05255 37 4PY 0.00878 0.03741 0.02946 0.01281 0.03569 38 4PZ 0.03835 0.01265 0.05255 0.03569 0.01494 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52764 0.87210 33 3PX 0.03463 0.08776 0.41451 34 3PY -0.01999 -0.05067 0.14395 0.58074 35 3PZ -0.01305 -0.03610 0.06249 -0.03608 0.64094 36 4PX 0.02129 0.04924 0.30555 0.16151 0.08449 37 4PY -0.01229 -0.02843 0.16151 0.49204 -0.04878 38 4PZ -0.00828 -0.02080 0.08165 -0.04714 0.54871 36 37 38 36 4PX 0.24088 37 4PY 0.16015 0.42580 38 4PZ 0.08707 -0.05027 0.47563 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08754 2 2S -0.03711 0.47810 3 2PX 0.00000 0.00000 0.39683 4 2PY 0.00000 0.00000 0.00000 0.39683 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53198 6 3S -0.05695 0.50572 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15705 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15705 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22492 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 0.00000 0.00029 0.00004 16 2S 0.00046 -0.00668 0.00000 -0.00208 -0.00033 17 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 18 3PY -0.00006 0.00104 0.00000 0.02398 0.00591 19 3PZ 0.00002 -0.00061 0.00000 0.00341 -0.00020 20 4PX 0.00000 0.00000 -0.00145 0.00000 0.00000 21 4PY 0.00077 -0.00967 0.00000 0.01585 0.00647 22 4PZ 0.00027 -0.00334 0.00000 0.00228 -0.00214 23 3 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00668 -0.00156 -0.00052 -0.00033 25 3PX -0.00005 0.00078 0.01268 0.00533 0.00443 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00256 0.00085 -0.00020 28 4PX 0.00057 -0.00725 0.00776 0.00377 0.00485 29 4PY 0.00019 -0.00242 0.00377 -0.00089 0.00162 30 4PZ 0.00027 -0.00334 0.00171 0.00057 -0.00214 31 4 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00668 -0.00156 -0.00052 -0.00033 33 3PX -0.00005 0.00078 0.01268 0.00533 0.00443 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00256 0.00085 -0.00020 36 4PX 0.00057 -0.00725 0.00776 0.00377 0.00485 37 4PY 0.00019 -0.00242 0.00377 -0.00089 0.00162 38 4PZ 0.00027 -0.00334 0.00171 0.00057 -0.00214 6 7 8 9 10 6 3S 0.91779 7 3PX 0.00000 0.23195 8 3PY 0.00000 0.00000 0.23195 9 3PZ 0.00000 0.00000 0.00000 0.35347 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 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 -0.00782 0.00000 -0.00244 -0.00008 0.00003 16 2S -0.03222 0.00000 -0.01624 -0.00203 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00166 0.00000 0.06888 0.02125 -0.00020 19 3PZ -0.00654 0.00000 0.01165 -0.00330 0.00017 20 4PX 0.00000 -0.00218 0.00000 0.00000 0.00000 21 4PY -0.02725 0.00000 0.03384 0.01791 -0.00002 22 4PZ -0.01635 0.00000 0.00627 -0.00962 0.00013 23 3 I 1S -0.00782 -0.00183 -0.00061 -0.00008 0.00003 24 2S -0.03222 -0.01218 -0.00406 -0.00203 0.00004 25 3PX 0.00125 0.03339 0.01872 0.01594 -0.00015 26 3PY 0.00042 0.01872 -0.00016 0.00531 -0.00005 27 3PZ -0.00654 0.00874 0.00291 -0.00330 0.00017 28 4PX -0.02044 0.01395 0.01089 0.01344 -0.00002 29 4PY -0.00681 0.01089 -0.00406 0.00448 -0.00001 30 4PZ -0.01635 0.00471 0.00157 -0.00962 0.00013 31 4 I 1S -0.00782 -0.00183 -0.00061 -0.00008 0.00003 32 2S -0.03222 -0.01218 -0.00406 -0.00203 0.00004 33 3PX 0.00125 0.03339 0.01872 0.01594 -0.00015 34 3PY 0.00042 0.01872 -0.00016 0.00531 -0.00005 35 3PZ -0.00654 0.00874 0.00291 -0.00330 0.00017 36 4PX -0.02044 0.01395 0.01089 0.01344 -0.00002 37 4PY -0.00681 0.01089 -0.00406 0.00448 -0.00001 38 4PZ -0.01635 0.00471 0.00157 -0.00962 0.00013 11 12 13 14 15 11 4D+1 0.00177 12 4D-1 0.00000 0.00177 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42728 17 3PX 0.00002 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00134 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00017 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00091 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00017 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00091 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87210 17 3PX 0.00000 0.66385 18 3PY 0.00000 0.00000 0.33140 19 3PZ 0.00000 0.00000 0.00000 0.64094 20 4PX 0.00000 0.42409 0.00000 0.00000 0.51827 21 4PY 0.00000 0.00000 0.15383 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39759 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00278 25 3PX 0.00031 -0.00005 -0.00015 0.00000 -0.00058 26 3PY -0.00073 -0.00031 -0.00062 0.00000 -0.00408 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00047 0.00000 -0.00057 29 4PY -0.00387 -0.00362 -0.00689 0.00000 -0.01084 30 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00278 33 3PX 0.00031 -0.00005 -0.00015 0.00000 -0.00058 34 3PY -0.00073 -0.00031 -0.00062 0.00000 -0.00408 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00047 0.00000 -0.00057 37 4PY -0.00387 -0.00362 -0.00689 0.00000 -0.01084 38 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 21 22 23 24 25 21 4PY 0.14842 22 4PZ 0.00000 0.47563 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00061 0.00000 0.42728 0.87210 25 3PX -0.00093 0.00000 0.00000 0.00000 0.41451 26 3PY -0.00577 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 28 4PX 0.00004 0.00000 0.00000 0.00000 0.22139 29 4PY -0.01474 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00131 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00061 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00093 0.00000 -0.00002 -0.00042 -0.00114 34 3PY -0.00577 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 36 4PX 0.00004 0.00000 -0.00056 -0.00217 -0.01153 37 4PY -0.01474 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00131 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58074 27 3PZ 0.00000 0.64094 28 4PX 0.00000 0.00000 0.24088 29 4PY 0.35652 0.00000 0.00000 0.42580 30 4PZ 0.00000 0.39759 0.00000 0.00000 0.47563 31 4 I 1S 0.00000 0.00000 -0.00056 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00217 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01153 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00024 36 4PX 0.00000 0.00000 -0.02723 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00112 0.00000 38 4PZ 0.00000 0.00024 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42728 0.87210 33 3PX 0.00000 0.00000 0.41451 34 3PY 0.00000 0.00000 0.00000 0.58074 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64094 36 4PX 0.00000 0.00000 0.22139 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35652 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39759 36 37 38 36 4PX 0.24088 37 4PY 0.00000 0.42580 38 4PZ 0.00000 0.00000 0.47563 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88703 3 2PX 0.61740 4 2PY 0.61740 5 2PZ 0.78614 6 3S 1.10102 7 3PX 0.54138 8 3PY 0.54138 9 3PZ 0.65077 10 4D 0 0.00176 11 4D+1 0.00513 12 4D-1 0.00513 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23573 17 3PX 1.08049 18 3PY 0.59378 19 3PZ 1.04388 20 4PX 0.90047 21 4PY 0.29924 22 4PZ 0.85416 23 3 I 1S 0.73787 24 2S 1.23573 25 3PX 0.71546 26 3PY 0.95881 27 3PZ 1.04388 28 4PX 0.44955 29 4PY 0.75016 30 4PZ 0.85416 31 4 I 1S 0.73787 32 2S 1.23573 33 3PX 0.71546 34 3PY 0.95881 35 3PZ 1.04388 36 4PX 0.44955 37 4PY 0.75016 38 4PZ 0.85416 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534574 0.076199 0.076199 0.076199 2 I 0.076199 6.778175 -0.054382 -0.054382 3 I 0.076199 -0.054382 6.778175 -0.054382 4 I 0.076199 -0.054382 -0.054382 6.778175 Mulliken charges: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Electronic spatial extent (au): = 476.6283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3066 Tot= 1.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5728 YY= -61.5728 ZZ= -68.4392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2888 YY= 2.2888 ZZ= -4.5776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0397 ZZZ= -7.7574 XYY= 0.0000 XXY= -17.0397 XXZ= -7.7075 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7075 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.4397 YYYY= -805.4397 ZZZZ= -131.5766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9785 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.4799 XXZZ= -171.6819 YYZZ= -171.6819 XXYZ= 9.9785 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.722750655773D+01 E-N=-3.073808364501D+02 KE= 6.374184877235D+01 Symmetry A' KE= 5.774059821659D+01 Symmetry A" KE= 6.001250555762D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470986 22.065470 2 (A1)--O -0.877399 1.503155 3 (E)--O -0.700697 0.419696 4 (E)--O -0.700697 0.419696 5 (A1)--O -0.635162 0.892702 6 (E)--O -0.422638 0.988480 7 (E)--O -0.422638 0.988480 8 (A1)--O -0.375543 0.986180 9 (E)--O -0.302294 0.505147 10 (E)--O -0.302294 0.505147 11 (E)--O -0.281002 0.532511 12 (E)--O -0.281002 0.532511 13 (A2)--O -0.267761 0.554792 14 (A1)--O -0.257734 0.976959 15 (A1)--V -0.169186 1.205957 16 (E)--V -0.090821 1.376920 17 (E)--V -0.090821 1.376920 18 (A1)--V 0.341217 0.849630 19 (E)--V 0.346768 0.936257 20 (E)--V 0.346768 0.936257 21 (E)--V 0.365176 0.854900 22 (E)--V 0.365176 0.854900 23 (A1)--V 0.368935 0.970613 24 (E)--V 0.403414 0.867158 25 (E)--V 0.403414 0.867158 26 (A2)--V 0.445765 0.887003 27 (A1)--V 0.690130 2.727321 28 (E)--V 0.780423 2.861204 29 (E)--V 0.780423 2.861204 30 (A1)--V 0.994116 3.097443 31 (E)--V 1.630040 2.816427 32 (E)--V 1.630040 2.816427 33 (A1)--V 1.676737 2.862814 34 (E)--V 1.705347 2.961030 35 (E)--V 1.705347 2.961030 36 (A1)--V 8.593514 2.420721 37 (E)--V 10.076984 2.656793 38 (E)--V 10.076984 2.656793 Total kinetic energy from orbitals= 6.374184877235D+01 ******************************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: NI3 Frequency Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38250 2 N 1 S Val( 2S) 1.86256 -0.81112 3 N 1 S Ryd( 3S) 0.00133 1.02250 4 N 1 px Val( 2p) 1.24573 -0.31487 5 N 1 px Ryd( 3p) 0.00087 0.80452 6 N 1 py Val( 2p) 1.24573 -0.31487 7 N 1 py Ryd( 3p) 0.00087 0.80452 8 N 1 pz Val( 2p) 1.47430 -0.30490 9 N 1 pz Ryd( 3p) 0.00063 0.67028 10 N 1 dxy Ryd( 3d) 0.00102 1.65402 11 N 1 dxz Ryd( 3d) 0.00187 1.65361 12 N 1 dyz Ryd( 3d) 0.00187 1.65361 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65402 14 N 1 dz2 Ryd( 3d) 0.00135 1.65946 15 I 2 S Val( 5S) 1.94420 -0.66389 16 I 2 S Ryd( 6S) 0.00025 9.44783 17 I 2 px Val( 5p) 1.98215 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41278 19 I 2 py Val( 5p) 0.89722 -0.24874 20 I 2 py Ryd( 6p) 0.00261 0.45015 21 I 2 pz Val( 5p) 1.89225 -0.28443 22 I 2 pz Ryd( 6p) 0.00083 0.38766 23 I 3 S Val( 5S) 1.94420 -0.66389 24 I 3 S Ryd( 6S) 0.00025 9.44783 25 I 3 px Val( 5p) 1.16845 -0.25942 26 I 3 px Ryd( 6p) 0.00215 0.44081 27 I 3 py Val( 5p) 1.71092 -0.28077 28 I 3 py Ryd( 6p) 0.00125 0.42212 29 I 3 pz Val( 5p) 1.89225 -0.28443 30 I 3 pz Ryd( 6p) 0.00083 0.38766 31 I 4 S Val( 5S) 1.94420 -0.66389 32 I 4 S Ryd( 6S) 0.00025 9.44783 33 I 4 px Val( 5p) 1.16845 -0.25942 34 I 4 px Ryd( 6p) 0.00215 0.44081 35 I 4 py Val( 5p) 1.71092 -0.28077 36 I 4 py Ryd( 6p) 0.00125 0.42212 37 I 4 pz Val( 5p) 1.89225 -0.28443 38 I 4 pz Ryd( 6p) 0.00083 0.38766 [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 -0.83909 1.99995 5.82832 0.01081 7.83909 I 2 0.27970 46.00000 6.71582 0.00449 52.72030 I 3 0.27970 46.00000 6.71582 0.00449 52.72030 I 4 0.27970 46.00000 6.71582 0.00449 52.72030 ======================================================================= * Total * 0.00000 139.99995 25.97577 0.02428 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97577 ( 99.9068% of 26) Natural Minimal Basis 165.97572 ( 99.9854% of 166) Natural Rydberg Basis 0.02428 ( 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) 1.90 165.80367 0.19633 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 25.80372 ( 99.245% of 26) ================== ============================ Total Lewis 165.80367 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.113% of 166) Rydberg non-Lewis 0.00941 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19633 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5144 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.19%) 0.6098* I 2 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 0.0000 0.0000 -0.9472 0.0535 0.2417 -0.0219 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5144 0.0016 -0.0150 -0.0262 -0.0151 -0.0086 -0.0052 ( 37.19%) 0.6098* I 3 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 -0.8203 0.0463 -0.4736 0.0267 -0.2417 0.0219 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5144 -0.0016 -0.0150 -0.0262 0.0151 0.0086 0.0052 ( 37.19%) 0.6098* I 4 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 -0.8203 0.0463 0.4736 -0.0267 0.2417 -0.0219 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. (1.99889) LP ( 1) N 1 s( 79.38%)p 0.26( 20.58%)d 0.00( 0.05%) 0.0000 0.8909 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4535 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 0.0000 0.0000 0.0933 -0.0076 -0.3964 -0.0009 7. (1.98243) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95439) LP ( 3) I 2 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 0.0000 0.0000 0.3014 0.0045 0.8855 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 -0.0808 0.0066 -0.0466 0.0038 -0.3964 -0.0009 10. (1.98243) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95439) LP ( 3) I 3 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 -0.2610 -0.0039 -0.1507 -0.0022 0.8855 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 0.0808 -0.0066 -0.0466 0.0038 -0.3964 -0.0009 13. (1.98243) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95439) LP ( 3) I 4 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 0.2610 0.0039 -0.1507 -0.0022 0.8855 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.60%)p 0.05( 3.77%)d 0.26( 19.63%) 0.0000 -0.0083 0.8752 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1940 0.0000 0.0000 0.0000 0.0000 -0.4430 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 -0.0020 0.4508 0.0000 0.0000 0.0000 0.0000 0.7344 -0.5074 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4508 0.0000 0.0000 0.0000 0.0000 -0.5074 0.7344 0.0000 20. (0.00031) RY*( 6) N 1 s( 2.99%)p32.20( 96.23%)d 0.26( 0.79%) 0.0000 -0.0111 0.1725 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9809 0.0000 0.0000 0.0000 0.0000 -0.0887 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.92%)d11.62( 92.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.0000 0.0000 0.0000 0.8608 0.4239 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.92%)d11.62( 92.08%) 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.0000 0.0000 0.0000 0.4239 0.8608 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.41%)p 0.00( 0.06%)d 3.90( 79.53%) 24. (0.00070) RY*( 1) I 2 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 0.0000 0.0000 0.0572 0.8742 -0.0177 -0.3885 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 3) I 2 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 0.0000 0.0000 -0.0016 0.2536 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.74%)p 0.34( 25.26%) 28. (0.00070) RY*( 1) I 3 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 -0.0495 -0.7571 -0.0286 -0.4371 -0.0177 -0.3885 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00026) RY*( 3) I 3 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 0.0014 -0.2196 0.0008 -0.1268 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.74%)p 0.34( 25.26%) 32. (0.00070) RY*( 1) I 4 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 0.0495 0.7571 -0.0286 -0.4371 -0.0177 -0.3885 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00026) RY*( 3) I 4 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 -0.0014 0.2196 0.0008 -0.1268 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.74%)p 0.34( 25.26%) 36. (0.06230) BD*( 1) N 1 - I 2 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5144 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.81%) -0.7925* I 2 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 0.0000 0.0000 0.9472 -0.0535 -0.2417 0.0219 37. (0.06230) BD*( 1) N 1 - I 3 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5144 -0.0016 0.0150 0.0262 0.0151 0.0086 0.0052 ( 62.81%) -0.7925* I 3 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 0.8203 -0.0463 0.4736 -0.0267 0.2417 -0.0219 38. (0.06230) BD*( 1) N 1 - I 4 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5144 0.0016 0.0150 0.0262 -0.0151 -0.0086 -0.0052 ( 62.81%) -0.7925* I 4 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 0.8203 -0.0463 -0.4736 0.0267 -0.2417 0.0219 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 2 108.0 90.0 122.4 90.0 14.4 76.2 270.0 4.2 2. BD ( 1) N 1 - I 3 108.0 210.0 122.4 210.0 14.4 76.2 30.0 4.2 3. BD ( 1) N 1 - I 4 108.0 330.0 122.4 330.0 14.4 76.2 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 18.9 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 330.0 -- -- -- -- 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 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 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 1.10 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 2.34 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 1.10 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 2.34 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 1.99850 -0.49927 2. BD ( 1) N 1 - I 3 1.99850 -0.49927 3. BD ( 1) N 1 - I 4 1.99850 -0.49927 4. CR ( 1) N 1 1.99995 -14.38241 5. LP ( 1) N 1 1.99889 -0.67888 6. LP ( 1) I 2 1.99963 -0.61241 7. LP ( 2) I 2 1.98243 -0.29154 37(v),38(v) 8. LP ( 3) I 2 1.95439 -0.33412 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61241 10. LP ( 2) I 3 1.98243 -0.29154 36(v),38(v) 11. LP ( 3) I 3 1.95439 -0.33412 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61241 13. LP ( 2) I 4 1.98243 -0.29154 36(v),37(v) 14. LP ( 3) I 4 1.95439 -0.33412 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09011 16. RY*( 2) N 1 0.00104 0.98225 17. RY*( 3) N 1 0.00104 0.98225 18. RY*( 4) N 1 0.00037 1.48637 19. RY*( 5) N 1 0.00037 1.48637 20. RY*( 6) N 1 0.00031 0.68867 21. RY*( 7) N 1 0.00022 1.64428 22. RY*( 8) N 1 0.00022 1.64428 23. RY*( 9) N 1 0.00000 1.57336 24. RY*( 1) I 2 0.00070 1.52029 25. RY*( 2) I 2 0.00052 0.41288 26. RY*( 3) I 2 0.00026 1.99244 27. RY*( 4) I 2 0.00001 6.76117 28. RY*( 1) I 3 0.00070 1.52029 29. RY*( 2) I 3 0.00052 0.41288 30. RY*( 3) I 3 0.00026 1.99244 31. RY*( 4) I 3 0.00001 6.76117 32. RY*( 1) I 4 0.00070 1.52029 33. RY*( 2) I 4 0.00052 0.41288 34. RY*( 3) I 4 0.00026 1.99244 35. RY*( 4) I 4 0.00001 6.76117 36. BD*( 1) N 1 - I 2 0.06230 -0.09565 37. BD*( 1) N 1 - I 3 0.06230 -0.09565 38. BD*( 1) N 1 - I 4 0.06230 -0.09565 ------------------------------- Total Lewis 165.80367 ( 99.8817%) Valence non-Lewis 0.18691 ( 0.1126%) Rydberg non-Lewis 0.00941 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000114438 2 53 0.000000000 -0.000207877 -0.000038146 3 53 0.000180026 0.000103938 -0.000038146 4 53 -0.000180026 0.000103938 -0.000038146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207877 RMS 0.000110717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324806 RMS 0.000205704 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 0.11462 R2 0.00000 0.11462 R3 0.00000 0.00000 0.11462 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 --- 0.06977 0.11462 0.11462 0.11462 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-3.17281830D-06 EMin= 6.97692158D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333891 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 ClnCor: largest displacement from symmetrization is 2.30D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 R2 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 R3 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 A1 1.93551 -0.00002 0.00000 -0.00170 -0.00172 1.93378 A2 1.93551 -0.00021 0.00000 -0.00173 -0.00172 1.93378 A3 1.93551 -0.00021 0.00000 -0.00173 -0.00172 1.93378 D1 -2.15848 0.00032 0.00000 0.00466 0.00466 -2.15382 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000206 0.000300 YES Maximum Displacement 0.004986 0.001800 NO RMS Displacement 0.003337 0.001200 NO Predicted change in Energy=-1.580899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649396 2 53 0 0.000000 2.075469 -0.029368 3 53 0 -1.797409 -1.037735 -0.029368 4 53 0 1.797409 -1.037735 -0.029368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183642 0.000000 3 I 2.183642 3.594818 0.000000 4 I 2.183642 3.594818 3.594818 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.650142 2 53 0 0.000000 2.075469 -0.028623 3 53 0 -1.797409 -1.037735 -0.028623 4 53 0 1.797409 -1.037735 -0.028623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6117120 0.6117120 0.3081771 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2627527493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-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: "H:\2nd Year Inorg Comp\Day 1 New\EKM_NI3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085880244 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000119403 2 53 0.000000000 0.000145459 0.000039801 3 53 -0.000125971 -0.000072729 0.000039801 4 53 0.000125971 -0.000072729 0.000039801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145459 RMS 0.000082908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267533 RMS 0.000159960 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.48D-07 DEPred=-1.58D-06 R= 2.20D-01 Trust test= 2.20D-01 RLast= 6.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12103 R2 0.00640 0.12103 R3 0.00640 0.00640 0.12103 A1 -0.02289 -0.02289 -0.02289 0.19182 A2 -0.00412 -0.00412 -0.00412 -0.05574 0.21718 A3 -0.00412 -0.00412 -0.00412 -0.05574 -0.03282 D1 -0.03206 -0.03206 -0.03206 -0.00279 -0.03845 A3 D1 A3 0.21718 D1 -0.03845 0.06435 ITU= 0 0 Eigenvalues --- 0.09076 0.11462 0.11462 0.14603 0.25000 Eigenvalues --- 0.27006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35478897D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56062 0.43938 Iteration 1 RMS(Cart)= 0.00148815 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.66D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 R2 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 R3 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 A1 1.93378 0.00002 0.00076 0.00004 0.00080 1.93458 A2 1.93378 0.00017 0.00076 0.00004 0.00080 1.93458 A3 1.93378 0.00017 0.00076 0.00004 0.00080 1.93458 D1 -2.15382 -0.00027 -0.00205 -0.00010 -0.00215 -2.15597 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-5.477437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648162 2 53 0 0.000000 2.076346 -0.028956 3 53 0 -1.798169 -1.038173 -0.028956 4 53 0 1.798169 -1.038173 -0.028956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 -1.798169 -1.038173 -0.028553 4 53 0 1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2483435918 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "H:\2nd Year Inorg Comp\Day 1 New\EKM_NI3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085885704 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000002662 2 53 0.000000000 -0.000002130 0.000000887 3 53 0.000001845 0.000001065 0.000000887 4 53 -0.000001845 0.000001065 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002300 RMS 0.000001536 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-07 DEPred=-5.48D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12149 R2 0.00687 0.12149 R3 0.00687 0.00687 0.12149 A1 -0.02378 -0.02378 -0.02378 0.19117 A2 -0.00427 -0.00427 -0.00427 -0.05757 0.21531 A3 -0.00427 -0.00427 -0.00427 -0.05757 -0.03469 D1 -0.03324 -0.03324 -0.03324 -0.00072 -0.03822 A3 D1 A3 0.21531 D1 -0.03822 0.06732 ITU= 0 0 0 Eigenvalues --- 0.08970 0.11462 0.11462 0.14751 0.25000 Eigenvalues --- 0.27032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20779 -0.11499 -0.09280 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.15D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 R2 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 R3 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 A1 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 A2 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 A3 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 D1 -2.15597 0.00000 -0.00001 0.00000 -0.00001 -2.15598 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.777440D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8432 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8432 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8432 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.5278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648162 2 53 0 0.000000 2.076346 -0.028956 3 53 0 -1.798169 -1.038173 -0.028956 4 53 0 1.798169 -1.038173 -0.028956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 -1.798169 -1.038173 -0.028553 4 53 0 1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 1 1 N 1S 0.99528 -0.18761 0.00000 0.00000 -0.11263 2 2S 0.02898 0.38291 0.00000 0.00000 0.24386 3 2PX 0.00000 0.00000 -0.13180 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13180 0.00000 5 2PZ -0.00177 -0.07462 0.00000 0.00000 0.00052 6 3S -0.01255 0.48006 0.00000 0.00000 0.36320 7 3PX 0.00000 0.00000 -0.07831 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07831 0.00000 9 3PZ 0.00176 -0.07216 0.00000 0.00000 -0.01434 10 4D 0 0.00015 -0.00960 0.00000 0.00000 -0.00322 11 4D+1 0.00000 0.00000 0.01237 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01237 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09224 0.00000 0.31438 -0.21108 16 2S 0.00122 0.12302 0.00000 0.49984 -0.35872 17 3PX 0.00000 0.00000 -0.01546 0.00000 0.00000 18 3PY -0.00057 -0.06092 0.00000 -0.03310 -0.04810 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02231 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00309 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09224 0.27226 -0.15719 -0.21108 24 2S 0.00122 0.12302 0.43288 -0.24992 -0.35872 25 3PX 0.00049 0.05276 0.02096 -0.02103 0.04165 26 3PY 0.00029 0.03046 0.02103 0.00332 0.02405 27 3PZ 0.00010 0.01389 0.00849 -0.00490 0.02231 28 4PX 0.00094 -0.00268 0.00821 -0.00494 0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00366 0.00211 0.00883 31 4 I 1S 0.00010 0.09224 -0.27226 -0.15719 -0.21108 32 2S 0.00122 0.12302 -0.43288 -0.24992 -0.35872 33 3PX -0.00049 -0.05276 0.02096 0.02103 -0.04165 34 3PY 0.00029 0.03046 -0.02103 0.00332 0.02405 35 3PZ 0.00010 0.01389 -0.00849 -0.00490 0.02231 36 4PX -0.00094 0.00268 0.00821 0.00494 -0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00366 0.00211 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04099 0.00000 0.00000 2 2S 0.00000 0.00000 0.10897 0.00000 0.00000 3 2PX 0.41180 0.00000 0.00000 0.00000 -0.09218 4 2PY 0.00000 0.41180 0.00000 -0.09218 0.00000 5 2PZ 0.00000 0.00000 0.40698 0.00000 0.00000 6 3S 0.00000 0.00000 0.12535 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 0.00000 -0.06061 8 3PY 0.00000 0.32404 0.00000 -0.06061 0.00000 9 3PZ 0.00000 0.00000 0.32569 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02354 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02422 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01667 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01667 15 2 I 1S 0.00000 -0.09252 0.01956 -0.00582 0.00000 16 2S 0.00000 -0.19945 0.04747 -0.00782 0.00000 17 3PX 0.11483 0.00000 0.00000 0.00000 0.38433 18 3PY 0.00000 -0.27959 0.13776 0.03743 0.00000 19 3PZ 0.00000 0.11359 0.15687 -0.25128 0.00000 20 4PX 0.07182 0.00000 0.00000 0.00000 0.34133 21 4PY 0.00000 -0.14647 0.09891 0.01042 0.00000 22 4PZ 0.00000 0.05025 0.12997 -0.20831 0.00000 23 3 I 1S 0.08013 0.04626 0.01956 0.00291 0.00504 24 2S 0.17273 0.09972 0.04747 0.00391 0.00677 25 3PX -0.18098 -0.17079 -0.11930 -0.15021 0.12415 26 3PY -0.17079 0.01623 -0.06888 0.29761 -0.15021 27 3PZ -0.09837 -0.05679 0.15687 0.12564 0.21761 28 4PX -0.09190 -0.09453 -0.08565 -0.14329 0.09315 29 4PY -0.09453 0.01725 -0.04945 0.25860 -0.14329 30 4PZ -0.04352 -0.02512 0.12997 0.10415 0.18040 31 4 I 1S -0.08013 0.04626 0.01956 0.00291 -0.00504 32 2S -0.17273 0.09972 0.04747 0.00391 -0.00677 33 3PX -0.18098 0.17079 0.11930 0.15021 0.12415 34 3PY 0.17079 0.01623 -0.06888 0.29761 0.15021 35 3PZ 0.09837 -0.05679 0.15687 0.12564 -0.21761 36 4PX -0.09190 0.09453 0.08565 0.14329 0.09315 37 4PY 0.09453 0.01725 -0.04945 0.25860 0.14329 38 4PZ 0.04352 -0.02512 0.12997 0.10415 -0.18040 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 -0.16906 1 1 N 1S 0.00000 0.00000 0.00000 -0.06022 -0.07334 2 2S 0.00000 0.00000 0.00000 0.14208 0.13916 3 2PX 0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30784 -0.38297 6 3S 0.00000 0.00000 0.00000 0.28400 0.52603 7 3PX 0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25556 -0.36540 10 4D 0 0.00000 0.00000 0.00000 -0.00435 0.01579 11 4D+1 -0.01203 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01203 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 -0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00747 0.00000 -0.00867 -0.03133 16 2S 0.00000 -0.01645 0.00000 -0.00873 -0.07399 17 3PX -0.21465 0.00000 0.35318 0.00000 0.00000 18 3PY 0.00000 0.22836 0.00000 0.08923 0.27049 19 3PZ 0.00000 0.36770 0.00000 -0.28938 0.00003 20 4PX -0.19773 0.00000 0.31374 0.00000 0.00000 21 4PY 0.00000 0.19603 0.00000 0.06549 0.32840 22 4PZ 0.00000 0.32793 0.00000 -0.25935 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00867 -0.03133 24 2S -0.01424 0.00822 0.00000 -0.00873 -0.07399 25 3PX -0.22493 0.00594 -0.17659 -0.07727 -0.23425 26 3PY -0.00594 0.21808 0.30587 -0.04461 -0.13524 27 3PZ 0.31844 -0.18385 0.00000 -0.28938 0.00003 28 4PX -0.19645 -0.00074 -0.15687 -0.05672 -0.28440 29 4PY 0.00074 0.19730 0.27170 -0.03275 -0.16420 30 4PZ 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-0.00887 34 3PY -0.00949 0.00328 0.01252 0.00184 -0.01409 35 3PZ 0.00349 -0.00201 0.00272 -0.00472 0.01301 36 4PX 0.00904 -0.00521 0.00321 0.00733 -0.00960 37 4PY -0.00521 0.00302 0.01103 0.00321 -0.01446 38 4PZ 0.00548 -0.00316 0.00164 -0.00284 0.01330 16 17 18 19 20 16 2S 0.87220 17 3PX 0.00000 0.66390 18 3PY 0.10137 0.00000 0.33156 19 3PZ -0.03631 0.00000 0.07270 0.64077 20 4PX 0.00000 0.58537 0.00000 0.00000 0.51838 21 4PY 0.05683 0.00000 0.21246 0.09820 0.00000 22 4PZ -0.02096 0.00000 0.09488 0.54849 0.00000 23 3 I 1S 0.00038 0.01664 -0.00063 0.01301 0.01733 24 2S 0.00233 0.03761 -0.00413 0.02919 0.03477 25 3PX 0.02238 0.02504 0.03127 0.05126 0.03689 26 3PY -0.03050 0.06326 0.07962 0.02069 0.06718 27 3PZ 0.02919 0.00771 -0.05474 0.00674 0.00849 28 4PX 0.02111 0.02377 0.00791 0.05616 0.02964 29 4PY -0.02796 0.05960 0.08023 0.02262 0.05880 30 4PZ 0.02674 0.00687 -0.06466 0.01272 0.00459 31 4 I 1S 0.00038 -0.01664 -0.00063 0.01301 -0.01733 32 2S 0.00233 -0.03761 -0.00413 0.02919 -0.03477 33 3PX -0.02238 0.02504 -0.03127 -0.05126 0.03689 34 3PY -0.03050 -0.06326 0.07962 0.02069 -0.06718 35 3PZ 0.02919 -0.00771 -0.05474 0.00674 -0.00849 36 4PX -0.02111 0.02377 -0.00791 -0.05616 0.02964 37 4PY -0.02796 -0.05960 0.08023 0.02262 -0.05880 38 4PZ 0.02674 -0.00687 -0.06466 0.01272 -0.00459 21 22 23 24 25 21 4PY 0.14859 22 4PZ 0.10117 0.47541 23 3 I 1S -0.00108 0.01330 0.32201 24 2S -0.00430 0.02674 0.52767 0.87220 25 3PX 0.01548 0.05943 -0.03463 -0.08779 0.41464 26 3PY 0.06712 0.02638 -0.01999 -0.05069 -0.14391 27 3PZ -0.05994 0.01272 -0.01312 -0.03631 -0.06296 28 4PX -0.00003 0.05705 -0.02127 -0.04922 0.30569 29 4PY 0.06357 0.02764 -0.01228 -0.02842 -0.16148 30 4PZ -0.06323 0.01500 -0.00835 -0.02096 -0.08217 31 4 I 1S -0.00108 0.01330 -0.00044 0.00038 -0.00777 32 2S -0.00430 0.02674 0.00038 0.00233 -0.01522 33 3PX -0.01548 -0.05943 0.00777 0.01522 0.10691 34 3PY 0.06712 0.02638 0.01473 0.03464 0.01600 35 3PZ -0.05994 0.01272 0.01301 0.02919 0.04355 36 4PX 0.00003 -0.05705 0.00772 0.01366 0.09535 37 4PY 0.06357 0.02764 0.01555 0.03227 0.03342 38 4PZ -0.06323 0.01500 0.01330 0.02674 0.05256 26 27 28 29 30 26 3PY 0.58082 27 3PZ -0.03635 0.64077 28 4PX -0.16148 -0.08505 0.24103 29 4PY 0.49214 -0.04910 -0.16012 0.42593 30 4PZ -0.04744 0.54849 -0.08762 -0.05059 0.47541 31 4 I 1S 0.01473 0.01301 -0.00772 0.01555 0.01330 32 2S 0.03464 0.02919 -0.01366 0.03227 0.02674 33 3PX -0.01600 -0.04355 0.09535 -0.03342 -0.05256 34 3PY -0.00224 0.03405 0.01828 0.00865 0.03827 35 3PZ 0.03405 0.00674 0.04767 0.03732 0.01272 36 4PX -0.01828 -0.04767 0.08053 -0.02942 -0.05246 37 4PY 0.00865 0.03732 0.02942 0.01267 0.03559 38 4PZ 0.03827 0.01272 0.05246 0.03559 0.01500 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52767 0.87220 33 3PX 0.03463 0.08779 0.41464 34 3PY -0.01999 -0.05069 0.14391 0.58082 35 3PZ -0.01312 -0.03631 0.06296 -0.03635 0.64077 36 4PX 0.02127 0.04922 0.30569 0.16148 0.08505 37 4PY -0.01228 -0.02842 0.16148 0.49214 -0.04910 38 4PZ -0.00835 -0.02096 0.08217 -0.04744 0.54849 36 37 38 36 4PX 0.24103 37 4PY 0.16012 0.42593 38 4PZ 0.08762 -0.05059 0.47541 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.03710 0.47798 3 2PX 0.00000 0.00000 0.39696 4 2PY 0.00000 0.00000 0.00000 0.39696 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53194 6 3S -0.05696 0.50569 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15710 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15710 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22496 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 0.00000 0.00029 0.00004 16 2S 0.00046 -0.00669 0.00000 -0.00208 -0.00034 17 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 18 3PY -0.00006 0.00104 0.00000 0.02399 0.00593 19 3PZ 0.00002 -0.00061 0.00000 0.00343 -0.00020 20 4PX 0.00000 0.00000 -0.00146 0.00000 0.00000 21 4PY 0.00077 -0.00965 0.00000 0.01583 0.00648 22 4PZ 0.00027 -0.00335 0.00000 0.00229 -0.00215 23 3 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 25 3PX -0.00005 0.00078 0.01268 0.00533 0.00445 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 28 4PX 0.00057 -0.00724 0.00775 0.00376 0.00486 29 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00215 31 4 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 33 3PX -0.00005 0.00078 0.01268 0.00533 0.00445 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 36 4PX 0.00057 -0.00724 0.00775 0.00376 0.00486 37 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00215 6 7 8 9 10 6 3S 0.91781 7 3PX 0.00000 0.23203 8 3PY 0.00000 0.00000 0.23203 9 3PZ 0.00000 0.00000 0.00000 0.35361 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 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 -0.00783 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03226 0.00000 -0.01625 -0.00206 0.00004 17 3PX 0.00000 0.00178 0.00000 0.00000 0.00000 18 3PY 0.00172 0.00000 0.06883 0.02131 -0.00020 19 3PZ -0.00654 0.00000 0.01173 -0.00332 0.00017 20 4PX 0.00000 -0.00221 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03378 0.01793 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00966 0.00013 23 3 I 1S -0.00783 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03226 -0.01218 -0.00406 -0.00206 0.00004 25 3PX 0.00129 0.03336 0.01871 0.01599 -0.00015 26 3PY 0.00043 0.01871 -0.00016 0.00533 -0.00005 27 3PZ -0.00654 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01392 0.01087 0.01345 -0.00002 29 4PY -0.00678 0.01087 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00473 0.00158 -0.00966 0.00013 31 4 I 1S -0.00783 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03226 -0.01218 -0.00406 -0.00206 0.00004 33 3PX 0.00129 0.03336 0.01871 0.01599 -0.00015 34 3PY 0.00043 0.01871 -0.00016 0.00533 -0.00005 35 3PZ -0.00654 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01392 0.01087 0.01345 -0.00002 37 4PY -0.00678 0.01087 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00473 0.00158 -0.00966 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42730 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00017 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00017 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87220 17 3PX 0.00000 0.66390 18 3PY 0.00000 0.00000 0.33156 19 3PZ 0.00000 0.00000 0.00000 0.64077 20 4PX 0.00000 0.42415 0.00000 0.00000 0.51838 21 4PY 0.00000 0.00000 0.15394 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39742 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00073 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00389 -0.00364 -0.00692 0.00000 -0.01088 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00073 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00389 -0.00364 -0.00692 0.00000 -0.01088 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14859 22 4PZ 0.00000 0.47541 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42730 0.87220 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41464 26 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22149 29 4PY -0.01479 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00094 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01159 37 4PY -0.01479 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58082 27 3PZ 0.00000 0.64077 28 4PX 0.00000 0.00000 0.24103 29 4PY 0.35660 0.00000 0.00000 0.42593 30 4PZ 0.00000 0.39742 0.00000 0.00000 0.47541 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01159 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02734 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42730 0.87220 33 3PX 0.00000 0.00000 0.41464 34 3PY 0.00000 0.00000 0.00000 0.58082 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64077 36 4PX 0.00000 0.00000 0.22149 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35660 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39742 36 37 38 36 4PX 0.24103 37 4PY 0.00000 0.42593 38 4PZ 0.00000 0.00000 0.47541 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88688 3 2PX 0.61761 4 2PY 0.61761 5 2PZ 0.78618 6 3S 1.10127 7 3PX 0.54142 8 3PY 0.54142 9 3PZ 0.65093 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23569 17 3PX 1.08055 18 3PY 0.59405 19 3PZ 1.04363 20 4PX 0.90045 21 4PY 0.29934 22 4PZ 0.85374 23 3 I 1S 0.73787 24 2S 1.23569 25 3PX 0.71568 26 3PY 0.95893 27 3PZ 1.04363 28 4PX 0.44961 29 4PY 0.75017 30 4PZ 0.85374 31 4 I 1S 0.73787 32 2S 1.23569 33 3PX 0.71568 34 3PY 0.95893 35 3PZ 1.04363 36 4PX 0.44961 37 4PY 0.75017 38 4PZ 0.85374 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535225 0.076264 0.076264 0.076264 2 I 0.076264 6.778435 -0.054685 -0.054685 3 I 0.076264 -0.054685 6.778435 -0.054685 4 I 0.076264 -0.054685 -0.054685 6.778435 Mulliken charges: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Electronic spatial extent (au): = 476.3340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0138 ZZZ= -7.7833 XYY= 0.0000 XXY= -17.0138 XXZ= -7.7466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7558 YYYY= -804.7558 ZZZZ= -131.6528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2519 XXZZ= -171.5246 YYZZ= -171.5246 XXYZ= 10.0317 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724834359175D+01 E-N=-3.074222460279D+02 KE= 6.374318152430D+01 Symmetry A' KE= 5.774079350911D+01 Symmetry A" KE= 6.002388015188D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470950 22.065454 2 (A1)--O -0.877647 1.502663 3 (E)--O -0.700735 0.419857 4 (E)--O -0.700735 0.419857 5 (A1)--O -0.635146 0.892938 6 (E)--O -0.422724 0.988504 7 (E)--O -0.422724 0.988504 8 (A1)--O -0.375709 0.986280 9 (E)--O -0.302359 0.505182 10 (E)--O -0.302359 0.505182 11 (E)--O -0.280949 0.532719 12 (E)--O -0.280949 0.532719 13 (A2)--O -0.267704 0.554931 14 (A1)--O -0.257814 0.976798 15 (A1)--V -0.169056 1.206132 16 (E)--V -0.090757 1.376724 17 (E)--V -0.090757 1.376724 18 (A1)--V 0.341227 0.849747 19 (E)--V 0.346670 0.935792 20 (E)--V 0.346670 0.935792 21 (E)--V 0.365210 0.855297 22 (E)--V 0.365210 0.855297 23 (A1)--V 0.369125 0.971691 24 (E)--V 0.403415 0.867178 25 (E)--V 0.403415 0.867178 26 (A2)--V 0.445698 0.886892 27 (A1)--V 0.690189 2.727204 28 (E)--V 0.780274 2.861051 29 (E)--V 0.780274 2.861051 30 (A1)--V 0.994415 3.097936 31 (E)--V 1.629874 2.816440 32 (E)--V 1.629874 2.816440 33 (A1)--V 1.676575 2.862766 34 (E)--V 1.705472 2.961372 35 (E)--V 1.705472 2.961372 36 (A1)--V 8.592304 2.420649 37 (E)--V 10.079562 2.657108 38 (E)--V 10.079562 2.657108 Total kinetic energy from orbitals= 6.374318152430D+01 ******************************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: NI3 Frequency Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38237 2 N 1 S Val( 2S) 1.86237 -0.81123 3 N 1 S Ryd( 3S) 0.00132 1.02249 4 N 1 px Val( 2p) 1.24601 -0.31495 5 N 1 px Ryd( 3p) 0.00087 0.80449 6 N 1 py Val( 2p) 1.24601 -0.31495 7 N 1 py Ryd( 3p) 0.00087 0.80449 8 N 1 pz Val( 2p) 1.47454 -0.30503 9 N 1 pz Ryd( 3p) 0.00063 0.67034 10 N 1 dxy Ryd( 3d) 0.00102 1.65394 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65394 14 N 1 dz2 Ryd( 3d) 0.00135 1.65930 15 I 2 S Val( 5S) 1.94413 -0.66387 16 I 2 S Ryd( 6S) 0.00026 9.44894 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89767 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45034 21 I 2 pz Val( 5p) 1.89160 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94413 -0.66387 24 I 3 S Ryd( 6S) 0.00026 9.44894 25 I 3 px Val( 5p) 1.16880 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44095 27 I 3 py Val( 5p) 1.71107 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42219 29 I 3 pz Val( 5p) 1.89160 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94413 -0.66387 32 I 4 S Ryd( 6S) 0.00026 9.44894 33 I 4 px Val( 5p) 1.16880 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44095 35 I 4 py Val( 5p) 1.71107 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42219 37 I 4 pz Val( 5p) 1.89160 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [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 -0.83972 1.99995 5.82894 0.01083 7.83972 I 2 0.27991 46.00000 6.71559 0.00450 52.72009 I 3 0.27991 46.00000 6.71559 0.00450 52.72009 I 4 0.27991 46.00000 6.71559 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97572 0.02433 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97572 ( 99.9066% of 26) Natural Minimal Basis 165.97567 ( 99.9853% of 166) Natural Rydberg Basis 0.02433 ( 0.0147% 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) 1.90 165.80444 0.19556 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 25.80449 ( 99.248% of 26) ================== ============================ Total Lewis 165.80444 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18614 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19556 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5143 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.0000 0.0000 -0.9468 0.0535 0.2431 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5143 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2431 0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5143 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6097* I 4 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2431 -0.0220 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. (1.99889) LP ( 1) N 1 s( 79.35%)p 0.26( 20.61%)d 0.00( 0.05%) 0.0000 0.8908 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4538 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3972 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95459) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.0000 0.0000 0.3028 0.0045 0.8847 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3972 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95459) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 -0.2623 -0.0039 -0.1514 -0.0022 0.8847 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3972 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95459) LP ( 3) I 4 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.2623 0.0039 -0.1514 -0.0022 0.8847 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.73%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 0.7339 -0.5085 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5085 0.7339 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.80( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1736 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.8602 0.4249 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.4249 0.8602 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0000 0.0000 0.0573 0.8736 -0.0178 -0.3891 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0017 0.2542 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 -0.0496 -0.7565 -0.0286 -0.4368 -0.0178 -0.3891 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00026) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0015 -0.2201 0.0008 -0.1271 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0496 0.7565 -0.0286 -0.4368 -0.0178 -0.3891 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00026) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0015 0.2201 0.0008 -0.1271 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06205) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5143 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.0000 0.0000 0.9468 -0.0535 -0.2431 0.0220 37. (0.06205) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5143 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7926* I 3 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2431 -0.0220 38. (0.06205) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5143 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7926* I 4 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2431 0.0220 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 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- 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 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 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 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 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 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 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 1.99850 -0.49955 2. BD ( 1) N 1 - I 3 1.99850 -0.49955 3. BD ( 1) N 1 - I 4 1.99850 -0.49955 4. CR ( 1) N 1 1.99995 -14.38228 5. LP ( 1) N 1 1.99889 -0.67878 6. LP ( 1) I 2 1.99963 -0.61221 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95459 -0.33432 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61221 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95459 -0.33432 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61221 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95459 -0.33432 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09058 16. RY*( 2) N 1 0.00104 0.98221 17. RY*( 3) N 1 0.00104 0.98221 18. RY*( 4) N 1 0.00037 1.48632 19. RY*( 5) N 1 0.00037 1.48632 20. RY*( 6) N 1 0.00031 0.68871 21. RY*( 7) N 1 0.00022 1.64427 22. RY*( 8) N 1 0.00022 1.64427 23. RY*( 9) N 1 0.00000 1.57275 24. RY*( 1) I 2 0.00070 1.52661 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.98963 27. RY*( 4) I 2 0.00001 6.75891 28. RY*( 1) I 3 0.00070 1.52661 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.98963 31. RY*( 4) I 3 0.00001 6.75891 32. RY*( 1) I 4 0.00070 1.52661 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.98963 35. RY*( 4) I 4 0.00001 6.75891 36. BD*( 1) N 1 - I 2 0.06205 -0.09546 37. BD*( 1) N 1 - I 3 0.06205 -0.09546 38. BD*( 1) N 1 - I 4 0.06205 -0.09546 ------------------------------- Total Lewis 165.80444 ( 99.8822%) Valence non-Lewis 0.18614 ( 0.1121%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-028|FOpt|RB3LYP|Gen|I3N1|EKM17|16-May-2 019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=re ad gfinput||NI3 Frequency||0,1|N,0.,0.,0.6481620798|I,0.0000000018,2.0 763462624,-0.0289564282|I,-1.7981686111,-1.0381731296,-0.0289564282|I, 1.7981686094,-1.0381731327,-0.0289564282||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-88.8085886|RMSD=3.075e-009|RMSF=1.386e-006|Dipole=0.,0.,-0 .5156087|Quadrupole=1.69908,1.69908,-3.39816,0.,0.,0.|PG=C03V [C3(N1), 3SGV(I1)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 13:51:34 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=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; Structure from the checkpoint file: "H:\2nd Year Inorg Comp\Day 1 New\EKM_NI3_OPTFREQ.chk" ------------- NI3 Frequency ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.6481620798 I,0,0.0000000018,2.0763462624,-0.0289564282 I,0,-1.7981686111,-1.0381731296,-0.0289564282 I,0,1.7981686094,-1.0381731327,-0.0289564282 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.184 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8432 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8432 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8432 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -123.5278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648162 2 53 0 0.000000 2.076346 -0.028956 3 53 0 -1.798169 -1.038173 -0.028956 4 53 0 1.798169 -1.038173 -0.028956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 -1.798169 -1.038173 -0.028553 4 53 0 1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 Basis read from chk: "H:\2nd Year Inorg Comp\Day 1 New\EKM_NI3_OPTFREQ.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 57.2483435918 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "H:\2nd Year Inorg Comp\Day 1 New\EKM_NI3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085885704 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88757900D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.02D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.85D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.38D-05 2.58D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.28D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.64D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 1 1 N 1S 0.99528 -0.18761 0.00000 0.00000 -0.11263 2 2S 0.02898 0.38291 0.00000 0.00000 0.24386 3 2PX 0.00000 0.00000 -0.13180 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13180 0.00000 5 2PZ -0.00177 -0.07462 0.00000 0.00000 0.00052 6 3S -0.01255 0.48006 0.00000 0.00000 0.36320 7 3PX 0.00000 0.00000 -0.07831 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07831 0.00000 9 3PZ 0.00176 -0.07216 0.00000 0.00000 -0.01434 10 4D 0 0.00015 -0.00960 0.00000 0.00000 -0.00322 11 4D+1 0.00000 0.00000 0.01237 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01237 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09224 0.00000 0.31438 -0.21108 16 2S 0.00122 0.12302 0.00000 0.49984 -0.35872 17 3PX 0.00000 0.00000 -0.01546 0.00000 0.00000 18 3PY -0.00057 -0.06092 0.00000 -0.03310 -0.04810 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02231 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00309 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09224 0.27226 -0.15719 -0.21108 24 2S 0.00122 0.12302 0.43288 -0.24992 -0.35872 25 3PX 0.00049 0.05276 0.02096 -0.02103 0.04165 26 3PY 0.00029 0.03046 0.02103 0.00332 0.02405 27 3PZ 0.00010 0.01389 0.00849 -0.00490 0.02231 28 4PX 0.00094 -0.00268 0.00821 -0.00494 0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00366 0.00211 0.00883 31 4 I 1S 0.00010 0.09224 -0.27226 -0.15719 -0.21108 32 2S 0.00122 0.12302 -0.43288 -0.24992 -0.35872 33 3PX -0.00049 -0.05276 0.02096 0.02103 -0.04165 34 3PY 0.00029 0.03046 -0.02103 0.00332 0.02405 35 3PZ 0.00010 0.01389 -0.00849 -0.00490 0.02231 36 4PX -0.00094 0.00268 0.00821 0.00494 -0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00366 0.00211 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04099 0.00000 0.00000 2 2S 0.00000 0.00000 0.10897 0.00000 0.00000 3 2PX 0.41180 0.00000 0.00000 -0.09218 0.00000 4 2PY 0.00000 0.41180 0.00000 0.00000 -0.09218 5 2PZ 0.00000 0.00000 0.40698 0.00000 0.00000 6 3S 0.00000 0.00000 0.12535 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 -0.06061 0.00000 8 3PY 0.00000 0.32404 0.00000 0.00000 -0.06061 9 3PZ 0.00000 0.00000 0.32569 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02354 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 -0.00184 0.00000 12 4D-1 0.00000 -0.02422 0.00000 0.00000 -0.00184 13 4D+2 0.00000 -0.00785 0.00000 0.00000 0.01667 14 4D-2 -0.00785 0.00000 0.00000 0.01667 0.00000 15 2 I 1S 0.00000 -0.09252 0.01956 0.00000 -0.00582 16 2S 0.00000 -0.19945 0.04747 0.00000 -0.00782 17 3PX 0.11483 0.00000 0.00000 0.38433 0.00000 18 3PY 0.00000 -0.27959 0.13776 0.00000 0.03743 19 3PZ 0.00000 0.11359 0.15687 0.00000 -0.25128 20 4PX 0.07182 0.00000 0.00000 0.34133 0.00000 21 4PY 0.00000 -0.14647 0.09891 0.00000 0.01042 22 4PZ 0.00000 0.05025 0.12997 0.00000 -0.20831 23 3 I 1S 0.08013 0.04626 0.01956 0.00504 0.00291 24 2S 0.17273 0.09972 0.04747 0.00677 0.00391 25 3PX -0.18098 -0.17079 -0.11930 0.12415 -0.15021 26 3PY -0.17079 0.01623 -0.06888 -0.15021 0.29761 27 3PZ -0.09837 -0.05679 0.15687 0.21761 0.12564 28 4PX -0.09190 -0.09453 -0.08565 0.09315 -0.14329 29 4PY -0.09453 0.01725 -0.04945 -0.14329 0.25860 30 4PZ -0.04352 -0.02512 0.12997 0.18040 0.10415 31 4 I 1S -0.08013 0.04626 0.01956 -0.00504 0.00291 32 2S -0.17273 0.09972 0.04747 -0.00677 0.00391 33 3PX -0.18098 0.17079 0.11930 0.12415 0.15021 34 3PY 0.17079 0.01623 -0.06888 0.15021 0.29761 35 3PZ 0.09837 -0.05679 0.15687 -0.21761 0.12564 36 4PX -0.09190 0.09453 0.08565 0.09315 0.14329 37 4PY 0.09453 0.01725 -0.04945 0.14329 0.25860 38 4PZ 0.04352 -0.02512 0.12997 -0.18040 0.10415 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 -0.16906 1 1 N 1S 0.00000 0.00000 0.00000 -0.06022 -0.07334 2 2S 0.00000 0.00000 0.00000 0.14208 0.13916 3 2PX 0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30784 -0.38297 6 3S 0.00000 0.00000 0.00000 0.28400 0.52603 7 3PX 0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25556 -0.36540 10 4D 0 0.00000 0.00000 0.00000 -0.00435 0.01579 11 4D+1 -0.01203 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01203 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 -0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00747 0.00000 -0.00867 -0.03133 16 2S 0.00000 -0.01645 0.00000 -0.00873 -0.07399 17 3PX -0.21465 0.00000 0.35318 0.00000 0.00000 18 3PY 0.00000 0.22836 0.00000 0.08923 0.27049 19 3PZ 0.00000 0.36770 0.00000 -0.28938 0.00003 20 4PX -0.19773 0.00000 0.31374 0.00000 0.00000 21 4PY 0.00000 0.19603 0.00000 0.06549 0.32840 22 4PZ 0.00000 0.32793 0.00000 -0.25935 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00867 -0.03133 24 2S -0.01424 0.00822 0.00000 -0.00873 -0.07399 25 3PX -0.22493 0.00594 -0.17659 -0.07727 -0.23425 26 3PY -0.00594 0.21808 0.30587 -0.04461 -0.13524 27 3PZ 0.31844 -0.18385 0.00000 -0.28938 0.00003 28 4PX -0.19645 -0.00074 -0.15687 -0.05672 -0.28440 29 4PY 0.00074 0.19730 0.27170 -0.03275 -0.16420 30 4PZ 0.28399 -0.16396 0.00000 -0.25935 -0.02125 31 4 I 1S 0.00647 0.00374 0.00000 -0.00867 -0.03133 32 2S 0.01424 0.00822 0.00000 -0.00873 -0.07399 33 3PX -0.22493 -0.00594 -0.17659 0.07727 0.23425 34 3PY 0.00594 0.21808 -0.30587 -0.04461 -0.13524 35 3PZ -0.31844 -0.18385 0.00000 -0.28938 0.00003 36 4PX -0.19645 0.00074 -0.15687 0.05672 0.28440 37 4PY -0.00074 0.19730 -0.27170 -0.03275 -0.16420 38 4PZ -0.28399 -0.16396 0.00000 -0.25935 -0.02125 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09076 -0.09076 0.34123 0.34667 0.34667 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00990 0.00000 0.00000 3 2PX 0.48954 0.00000 0.00000 -0.22050 0.00000 4 2PY 0.00000 0.48954 0.00000 0.00000 -0.22050 5 2PZ 0.00000 0.00000 0.10061 0.00000 0.00000 6 3S 0.00000 0.00000 0.14459 0.00000 0.00000 7 3PX 0.59888 0.00000 0.00000 0.37304 0.00000 8 3PY 0.00000 0.59888 0.00000 0.00000 0.37304 9 3PZ 0.00000 0.00000 0.10292 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01377 0.00000 0.00000 11 4D+1 -0.01274 0.00000 0.00000 -0.03105 0.00000 12 4D-1 0.00000 -0.01274 0.00000 0.00000 -0.03105 13 4D+2 0.00000 0.00803 0.00000 0.00000 -0.05429 14 4D-2 0.00803 0.00000 0.00000 -0.05429 0.00000 15 2 I 1S 0.00000 -0.09757 -0.01045 0.00000 -0.07427 16 2S 0.00000 -0.26111 -0.01822 0.00000 -0.20704 17 3PX -0.04552 0.00000 0.00000 -0.01586 0.00000 18 3PY 0.00000 0.32282 0.10921 0.00000 -1.01196 19 3PZ 0.00000 -0.12951 0.74286 0.00000 0.34609 20 4PX -0.05259 0.00000 0.00000 0.12643 0.00000 21 4PY 0.00000 0.56208 -0.06927 0.00000 1.40191 22 4PZ 0.00000 -0.20968 -0.72715 0.00000 -0.42709 23 3 I 1S 0.08449 0.04878 -0.01045 0.06432 0.03713 24 2S 0.22613 0.13055 -0.01822 0.17930 0.10352 25 3PX 0.23073 0.15949 -0.09458 -0.76294 -0.43133 26 3PY 0.15949 0.04656 -0.05461 -0.43133 -0.26488 27 3PZ 0.11216 0.06476 0.74286 -0.29972 -0.17304 28 4PX 0.40842 0.26616 0.05999 1.08304 0.55230 29 4PY 0.26616 0.10108 0.03463 0.55230 0.44530 30 4PZ 0.18159 0.10484 -0.72715 0.36987 0.21354 31 4 I 1S -0.08449 0.04878 -0.01045 -0.06432 0.03713 32 2S -0.22613 0.13055 -0.01822 -0.17930 0.10352 33 3PX 0.23073 -0.15949 0.09458 -0.76294 0.43133 34 3PY -0.15949 0.04656 -0.05461 0.43133 -0.26488 35 3PZ -0.11216 0.06476 0.74286 0.29972 -0.17304 36 4PX 0.40842 -0.26616 -0.05999 1.08304 -0.55230 37 4PY -0.26616 0.10108 0.03463 -0.55230 0.44530 38 4PZ -0.18159 0.10484 -0.72715 -0.36987 0.21354 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36521 0.36521 0.36912 0.40341 0.40341 1 1 N 1S 0.00000 0.00000 0.00163 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21787 0.00000 0.00000 3 2PX 0.00000 -0.01650 0.00000 0.00000 0.01653 4 2PY 0.01650 0.00000 0.00000 -0.01653 0.00000 5 2PZ 0.00000 0.00000 0.18598 0.00000 0.00000 6 3S 0.00000 0.00000 0.88449 0.00000 0.00000 7 3PX 0.00000 0.12053 0.00000 0.00000 0.01402 8 3PY -0.12053 0.00000 0.00000 -0.01402 0.00000 9 3PZ 0.00000 0.00000 -0.21110 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04777 0.00000 0.00000 11 4D+1 0.00000 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-0.00146 0.00000 0.00000 21 4PY 0.00077 -0.00965 0.00000 0.01583 0.00648 22 4PZ 0.00027 -0.00335 0.00000 0.00229 -0.00215 23 3 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 25 3PX -0.00005 0.00078 0.01268 0.00533 0.00445 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 28 4PX 0.00057 -0.00724 0.00775 0.00376 0.00486 29 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00215 31 4 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 33 3PX -0.00005 0.00078 0.01268 0.00533 0.00445 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 36 4PX 0.00057 -0.00724 0.00775 0.00376 0.00486 37 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00215 6 7 8 9 10 6 3S 0.91781 7 3PX 0.00000 0.23203 8 3PY 0.00000 0.00000 0.23203 9 3PZ 0.00000 0.00000 0.00000 0.35361 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 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 -0.00783 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03226 0.00000 -0.01625 -0.00206 0.00004 17 3PX 0.00000 0.00178 0.00000 0.00000 0.00000 18 3PY 0.00172 0.00000 0.06883 0.02131 -0.00020 19 3PZ -0.00654 0.00000 0.01173 -0.00332 0.00017 20 4PX 0.00000 -0.00221 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03378 0.01793 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00966 0.00013 23 3 I 1S -0.00783 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03226 -0.01218 -0.00406 -0.00206 0.00004 25 3PX 0.00129 0.03336 0.01871 0.01599 -0.00015 26 3PY 0.00043 0.01871 -0.00016 0.00533 -0.00005 27 3PZ -0.00654 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01392 0.01087 0.01345 -0.00002 29 4PY -0.00678 0.01087 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00473 0.00158 -0.00966 0.00013 31 4 I 1S -0.00783 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03226 -0.01218 -0.00406 -0.00206 0.00004 33 3PX 0.00129 0.03336 0.01871 0.01599 -0.00015 34 3PY 0.00043 0.01871 -0.00016 0.00533 -0.00005 35 3PZ -0.00654 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01392 0.01087 0.01345 -0.00002 37 4PY -0.00678 0.01087 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00473 0.00158 -0.00966 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42730 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00017 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00017 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87220 17 3PX 0.00000 0.66390 18 3PY 0.00000 0.00000 0.33156 19 3PZ 0.00000 0.00000 0.00000 0.64077 20 4PX 0.00000 0.42415 0.00000 0.00000 0.51838 21 4PY 0.00000 0.00000 0.15394 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39742 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00073 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00389 -0.00364 -0.00692 0.00000 -0.01088 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00073 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00389 -0.00364 -0.00692 0.00000 -0.01088 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14859 22 4PZ 0.00000 0.47541 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42730 0.87220 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41464 26 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00001 0.00000 0.00000 0.00000 0.22149 29 4PY -0.01479 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00094 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00579 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01159 37 4PY -0.01479 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58082 27 3PZ 0.00000 0.64077 28 4PX 0.00000 0.00000 0.24103 29 4PY 0.35660 0.00000 0.00000 0.42593 30 4PZ 0.00000 0.39742 0.00000 0.00000 0.47541 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01159 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02734 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42730 0.87220 33 3PX 0.00000 0.00000 0.41464 34 3PY 0.00000 0.00000 0.00000 0.58082 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64077 36 4PX 0.00000 0.00000 0.22149 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35660 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39742 36 37 38 36 4PX 0.24103 37 4PY 0.00000 0.42593 38 4PZ 0.00000 0.00000 0.47541 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88688 3 2PX 0.61761 4 2PY 0.61761 5 2PZ 0.78618 6 3S 1.10127 7 3PX 0.54142 8 3PY 0.54142 9 3PZ 0.65093 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23569 17 3PX 1.08055 18 3PY 0.59405 19 3PZ 1.04363 20 4PX 0.90045 21 4PY 0.29934 22 4PZ 0.85374 23 3 I 1S 0.73787 24 2S 1.23569 25 3PX 0.71568 26 3PY 0.95893 27 3PZ 1.04363 28 4PX 0.44961 29 4PY 0.75017 30 4PZ 0.85374 31 4 I 1S 0.73787 32 2S 1.23569 33 3PX 0.71568 34 3PY 0.95893 35 3PZ 1.04363 36 4PX 0.44961 37 4PY 0.75017 38 4PZ 0.85374 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535225 0.076264 0.076264 0.076264 2 I 0.076264 6.778435 -0.054685 -0.054685 3 I 0.076264 -0.054685 6.778435 -0.054685 4 I 0.076264 -0.054685 -0.054685 6.778435 Mulliken charges: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 APT charges: 1 1 N 0.636630 2 I -0.212252 3 I -0.212220 4 I -0.212220 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636630 2 I -0.212252 3 I -0.212220 4 I -0.212220 Electronic spatial extent (au): = 476.3340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0138 ZZZ= -7.7833 XYY= 0.0000 XXY= -17.0138 XXZ= -7.7466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7558 YYYY= -804.7558 ZZZZ= -131.6528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2519 XXZZ= -171.5246 YYZZ= -171.5246 XXYZ= 10.0317 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724834359175D+01 E-N=-3.074222458514D+02 KE= 6.374318146808D+01 Symmetry A' KE= 5.774079346592D+01 Symmetry A" KE= 6.002388002167D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470950 22.065454 2 (A1)--O -0.877647 1.502663 3 (E)--O -0.700735 0.419857 4 (E)--O -0.700735 0.419857 5 (A1)--O -0.635146 0.892938 6 (E)--O -0.422724 0.988504 7 (E)--O -0.422724 0.988504 8 (A1)--O -0.375709 0.986280 9 (E)--O -0.302359 0.505182 10 (E)--O -0.302359 0.505182 11 (E)--O -0.280949 0.532719 12 (E)--O -0.280949 0.532719 13 (A2)--O -0.267704 0.554931 14 (A1)--O -0.257814 0.976798 15 (A1)--V -0.169056 1.206132 16 (E)--V -0.090757 1.376724 17 (E)--V -0.090757 1.376724 18 (A1)--V 0.341227 0.849747 19 (E)--V 0.346670 0.935792 20 (E)--V 0.346670 0.935792 21 (E)--V 0.365210 0.855297 22 (E)--V 0.365210 0.855297 23 (A1)--V 0.369125 0.971691 24 (E)--V 0.403415 0.867178 25 (E)--V 0.403415 0.867178 26 (A2)--V 0.445698 0.886892 27 (A1)--V 0.690189 2.727204 28 (E)--V 0.780274 2.861051 29 (E)--V 0.780274 2.861051 30 (A1)--V 0.994415 3.097936 31 (E)--V 1.629874 2.816440 32 (E)--V 1.629874 2.816440 33 (A1)--V 1.676575 2.862766 34 (E)--V 1.705472 2.961372 35 (E)--V 1.705472 2.961372 36 (A1)--V 8.592304 2.420649 37 (E)--V 10.079562 2.657108 38 (E)--V 10.079562 2.657108 Total kinetic energy from orbitals= 6.374318146808D+01 Exact polarizability: 96.360 0.000 96.361 0.000 -0.001 13.148 Approx polarizability: 154.764 0.000 154.764 0.000 0.000 26.541 ******************************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: NI3 Frequency Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38237 2 N 1 S Val( 2S) 1.86237 -0.81123 3 N 1 S Ryd( 3S) 0.00132 1.02249 4 N 1 px Val( 2p) 1.24601 -0.31495 5 N 1 px Ryd( 3p) 0.00087 0.80449 6 N 1 py Val( 2p) 1.24601 -0.31495 7 N 1 py Ryd( 3p) 0.00087 0.80449 8 N 1 pz Val( 2p) 1.47454 -0.30503 9 N 1 pz Ryd( 3p) 0.00063 0.67034 10 N 1 dxy Ryd( 3d) 0.00102 1.65394 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65394 14 N 1 dz2 Ryd( 3d) 0.00135 1.65930 15 I 2 S Val( 5S) 1.94413 -0.66387 16 I 2 S Ryd( 6S) 0.00026 9.44894 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89767 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45034 21 I 2 pz Val( 5p) 1.89160 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94413 -0.66387 24 I 3 S Ryd( 6S) 0.00026 9.44894 25 I 3 px Val( 5p) 1.16880 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44095 27 I 3 py Val( 5p) 1.71107 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42219 29 I 3 pz Val( 5p) 1.89160 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94413 -0.66387 32 I 4 S Ryd( 6S) 0.00026 9.44894 33 I 4 px Val( 5p) 1.16880 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44095 35 I 4 py Val( 5p) 1.71107 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42219 37 I 4 pz Val( 5p) 1.89160 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [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 -0.83972 1.99995 5.82894 0.01083 7.83972 I 2 0.27991 46.00000 6.71559 0.00450 52.72009 I 3 0.27991 46.00000 6.71559 0.00450 52.72009 I 4 0.27991 46.00000 6.71559 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97572 0.02433 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97572 ( 99.9066% of 26) Natural Minimal Basis 165.97567 ( 99.9853% of 166) Natural Rydberg Basis 0.02433 ( 0.0147% 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) 1.90 165.80444 0.19556 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 25.80449 ( 99.248% of 26) ================== ============================ Total Lewis 165.80444 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18614 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19556 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5143 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.0000 0.0000 -0.9468 0.0535 0.2431 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5143 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2431 0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5143 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6097* I 4 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2431 -0.0220 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. (1.99889) LP ( 1) N 1 s( 79.35%)p 0.26( 20.61%)d 0.00( 0.05%) 0.0000 0.8908 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4538 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3972 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95459) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.0000 0.0000 0.3028 0.0045 0.8847 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3972 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95459) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 -0.2623 -0.0039 -0.1514 -0.0022 0.8847 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3972 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95459) LP ( 3) I 4 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.2623 0.0039 -0.1514 -0.0022 0.8847 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.73%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 0.7339 -0.5085 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5085 0.7339 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.80( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1736 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.8602 0.4249 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.4249 0.8602 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0000 0.0000 0.0573 0.8736 -0.0178 -0.3891 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0017 0.2542 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 -0.0496 -0.7565 -0.0286 -0.4368 -0.0178 -0.3891 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00026) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0015 -0.2201 0.0008 -0.1271 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0496 0.7565 -0.0286 -0.4368 -0.0178 -0.3891 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00026) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0015 0.2201 0.0008 -0.1271 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06205) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5143 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.0000 0.0000 0.9468 -0.0535 -0.2431 0.0220 37. (0.06205) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5143 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7926* I 3 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2431 -0.0220 38. (0.06205) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5143 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7926* I 4 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2431 0.0220 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 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- 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 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 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 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 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 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 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 1.99850 -0.49955 2. BD ( 1) N 1 - I 3 1.99850 -0.49955 3. BD ( 1) N 1 - I 4 1.99850 -0.49955 4. CR ( 1) N 1 1.99995 -14.38228 5. LP ( 1) N 1 1.99889 -0.67878 6. LP ( 1) I 2 1.99963 -0.61221 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95459 -0.33432 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61221 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95459 -0.33432 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61221 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95459 -0.33432 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09058 16. RY*( 2) N 1 0.00104 0.98221 17. RY*( 3) N 1 0.00104 0.98221 18. RY*( 4) N 1 0.00037 1.48632 19. RY*( 5) N 1 0.00037 1.48632 20. RY*( 6) N 1 0.00031 0.68871 21. RY*( 7) N 1 0.00022 1.64427 22. RY*( 8) N 1 0.00022 1.64427 23. RY*( 9) N 1 0.00000 1.57275 24. RY*( 1) I 2 0.00070 1.52661 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.98963 27. RY*( 4) I 2 0.00001 6.75891 28. RY*( 1) I 3 0.00070 1.52661 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.98963 31. RY*( 4) I 3 0.00001 6.75891 32. RY*( 1) I 4 0.00070 1.52661 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.98963 35. RY*( 4) I 4 0.00001 6.75891 36. BD*( 1) N 1 - I 2 0.06205 -0.09546 37. BD*( 1) N 1 - I 3 0.06205 -0.09546 38. BD*( 1) N 1 - I 4 0.06205 -0.09546 ------------------------------- Total Lewis 165.80444 ( 99.8822%) Valence non-Lewis 0.18614 ( 0.1121%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664 Low frequencies --- 100.9969 100.9976 147.3377 Diagonal vibrational polarizability: 12.5607951 12.5635025 1.3359931 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 100.9969 100.9976 147.3377 Red. masses -- 115.8649 115.8655 103.1792 Frc consts -- 0.6963 0.6963 1.3197 IR Inten -- 1.0212 1.0206 0.8950 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 -0.51 -0.02 3 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 0.44 0.26 -0.02 4 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 -0.44 0.26 -0.02 4 5 6 A1 E E Frequencies -- 356.4457 466.3085 466.3087 Red. masses -- 14.8484 14.7168 14.7168 Frc consts -- 1.1115 1.8854 1.8854 IR Inten -- 1.0692 79.7222 79.7567 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 4 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.680062952.680065861.13257 X 0.08981 0.99596 0.00000 Y 0.99596 -0.08981 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.02933 0.01478 Rotational constants (GHZ): 0.61122 0.61122 0.30792 Zero-point vibrational energy 9799.8 (Joules/Mol) 2.34220 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.31 145.31 211.99 512.85 670.91 (Kelvin) 670.91 Zero-point correction= 0.003733 (Hartree/Particle) Thermal correction to Energy= 0.009533 Thermal correction to Enthalpy= 0.010477 Thermal correction to Gibbs Free Energy= -0.030450 Sum of electronic and zero-point Energies= -88.804856 Sum of electronic and thermal Energies= -88.799055 Sum of electronic and thermal Enthalpies= -88.798111 Sum of electronic and thermal Free Energies= -88.839039 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.975 86.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.205 10.014 12.210 Vibration 1 0.604 1.948 3.435 Vibration 2 0.604 1.948 3.435 Vibration 3 0.617 1.906 2.706 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.325 0.748 Vibration 6 0.824 1.325 0.748 Q Log10(Q) Ln(Q) Total Bot 0.101417D+15 14.006111 32.250263 Total V=0 0.528392D+16 15.722956 36.203445 Vib (Bot) 0.385759D+00 -0.413684 -0.952542 Vib (Bot) 1 0.203163D+01 0.307844 0.708837 Vib (Bot) 2 0.203161D+01 0.307841 0.708830 Vib (Bot) 3 0.137727D+01 0.139019 0.320102 Vib (Bot) 4 0.515430D+00 -0.287830 -0.662753 Vib (Bot) 5 0.362845D+00 -0.440279 -1.013779 Vib (Bot) 6 0.362845D+00 -0.440279 -1.013780 Vib (V=0) 0.200984D+02 1.303161 3.000639 Vib (V=0) 1 0.259225D+01 0.413677 0.952526 Vib (V=0) 2 0.259224D+01 0.413674 0.952521 Vib (V=0) 3 0.196522D+01 0.293411 0.675604 Vib (V=0) 4 0.121810D+01 0.085683 0.197293 Vib (V=0) 5 0.111778D+01 0.048358 0.111348 Vib (V=0) 6 0.111778D+01 0.048358 0.111348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852967D+06 5.930932 13.656476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000002658 2 53 0.000000000 -0.000002129 0.000000886 3 53 0.000001843 0.000001064 0.000000886 4 53 -0.000001843 0.000001064 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000001385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002298 RMS 0.000001534 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 0.08942 R2 0.01494 0.08942 R3 0.01494 0.01494 0.08942 A1 0.00854 0.00854 -0.01357 0.08789 A2 0.01919 -0.00852 0.02228 -0.06387 0.18465 A3 -0.00852 0.01918 0.02227 -0.06387 -0.02151 D1 -0.01853 -0.01852 -0.01417 -0.02225 -0.03369 A3 D1 A3 0.18467 D1 -0.03370 0.07634 ITU= 0 Eigenvalues --- 0.06647 0.06889 0.07875 0.13717 0.21176 Eigenvalues --- 0.23876 Angle between quadratic step and forces= 15.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12710 0.00000 0.00000 -0.00002 -0.00002 4.12707 R2 4.12710 0.00000 0.00000 -0.00002 -0.00002 4.12707 R3 4.12710 0.00000 0.00000 -0.00002 -0.00002 4.12707 A1 1.93458 0.00000 0.00000 0.00001 0.00001 1.93458 A2 1.93458 0.00000 0.00000 0.00001 0.00001 1.93458 A3 1.93458 0.00000 0.00000 0.00001 0.00001 1.93458 D1 -2.15597 0.00000 0.00000 -0.00002 -0.00002 -2.15598 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-8.532932D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8432 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8432 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8432 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.5278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|Gen|I3N1|EKM17|16-May-2 019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas F req||NI3 Frequency||0,1|N,0.,0.,0.6481620798|I,0.0000000018,2.07634626 24,-0.0289564282|I,-1.7981686111,-1.0381731296,-0.0289564282|I,1.79816 86094,-1.0381731327,-0.0289564282||Version=EM64W-G09RevD.01|State=1-A1 |HF=-88.8085886|RMSD=3.553e-010|RMSF=1.385e-006|ZeroPoint=0.0037325|Th ermal=0.0095332|Dipole=0.,0.,-0.5156086|DipoleDeriv=1.0243484,0.,0.,0. ,1.0245832,-0.0000343,0.,-0.0002038,-0.1390415,0.0742721,0.,0.,0.,-0.7 573419,0.1571073,0.,0.3101108,0.046314,-0.5493743,-0.3600637,-0.136047 7,-0.3601383,-0.133626,-0.0785451,-0.2685242,-0.1550045,0.0463389,-0.5 493743,0.3600637,0.1360477,0.3601383,-0.133626,-0.0785451,0.2685242,-0 .1550045,0.0463389|Polar=96.360496,0.,96.3611734,0.,-0.0014051,13.1481 854|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10898957,0.,0.10898969,0.,0.0 0000722,0.06334885,-0.01571129,0.,0.,0.01873244,0.,-0.05694329,0.01613 934,0.,0.08600932,0.,0.02402027,-0.02111185,0.,-0.01795115,0.01182334, -0.04663721,-0.01785287,-0.01397794,-0.00150873,-0.01077575,0.00070585 ,0.06919010,-0.01785170,-0.02602124,-0.00807148,-0.01178620,-0.0145348 7,-0.00303415,0.02913174,0.03555166,-0.02080217,-0.01201194,-0.0211151 8,0.00298057,0.00090579,0.00464425,0.01554615,0.00897557,0.01182334,-0 .04663721,0.01785287,0.01397794,-0.00150873,0.01077575,-0.00070585,-0. 02104794,0.00050522,0.00227472,0.06919010,0.01785170,-0.02602124,-0.00 807148,0.01178620,-0.01453487,-0.00303415,-0.00050522,0.00500435,0.002 12836,-0.02913174,0.03555166,0.02080217,-0.01201194,-0.02111518,-0.002 98057,0.00090579,0.00464425,-0.00227472,0.00212836,0.00464425,-0.01554 615,0.00897557,0.01182334||0.,0.,0.00000266,0.,0.00000213,-0.00000089, -0.00000184,-0.00000106,-0.00000089,0.00000184,-0.00000106,-0.00000089 |||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 13:52:17 2019.