Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4704. 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 17-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ki514\PROJECT\KIRANI3freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=read pop=full --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- NI3 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64776 I 0. 2.07693 -0.02852 I 1.79867 -1.03846 -0.02852 I -1.79867 -1.03846 -0.02852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.647758 2 53 0 0.000000 2.076928 -0.028518 3 53 0 1.798672 -1.038464 -0.028518 4 53 0 -1.798672 -1.038464 -0.028518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184257 0.000000 3 I 2.184257 3.597345 0.000000 4 I 2.184257 3.597345 3.597345 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 0.647758 2 53 0 0.000000 2.076928 -0.028518 3 53 0 1.798672 -1.038464 -0.028518 4 53 0 -1.798672 -1.038464 -0.028518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108930 0.6108930 0.3077443 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 57.2375222174 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) = -88.8085883561 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88659205D-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 8.46D+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 1.79D+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= 9.43D-05 2.58D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.38D-07 1.19D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.64D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.47098 -0.87752 -0.70071 -0.70071 -0.63516 Alpha occ. eigenvalues -- -0.42268 -0.42268 -0.37563 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28097 -0.28097 -0.26773 -0.25778 Alpha virt. eigenvalues -- -0.16912 -0.09080 -0.09080 0.34122 0.34672 Alpha virt. eigenvalues -- 0.34672 0.36519 0.36519 0.36903 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44573 0.69016 0.78034 0.78034 Alpha virt. eigenvalues -- 0.99426 1.62996 1.62996 1.67665 1.70540 Alpha virt. eigenvalues -- 1.70540 8.59290 10.07830 10.07830 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47098 -0.87752 -0.70071 -0.70071 -0.63516 1 1 N 1S 0.99528 -0.18763 0.00000 0.00000 -0.11262 2 2S 0.02898 0.38299 0.00000 0.00000 0.24384 3 2PX 0.00000 0.00000 0.00000 0.13173 0.00000 4 2PY 0.00000 0.00000 0.13173 0.00000 0.00000 5 2PZ -0.00177 -0.07455 0.00000 0.00000 0.00049 6 3S -0.01254 0.48007 0.00000 0.00000 0.36310 7 3PX 0.00000 0.00000 0.00000 0.07826 0.00000 8 3PY 0.00000 0.00000 0.07826 0.00000 0.00000 9 3PZ 0.00175 -0.07206 0.00000 0.00000 -0.01433 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00322 11 4D+1 0.00000 0.00000 0.00000 -0.01235 0.00000 12 4D-1 0.00000 0.00000 -0.01235 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00961 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 -0.00961 0.00000 15 2 I 1S 0.00010 0.09224 0.31439 0.00000 -0.21109 16 2S 0.00122 0.12305 0.49986 0.00000 -0.35872 17 3PX 0.00000 0.00000 0.00000 0.01544 0.00000 18 3PY -0.00057 -0.06091 -0.03308 0.00000 -0.04810 19 3PZ 0.00010 0.01387 0.00978 0.00000 0.02226 20 4PX 0.00000 0.00000 0.00000 0.00034 0.00000 21 4PY -0.00109 0.00308 -0.01105 0.00000 -0.00987 22 4PZ 0.00033 0.00126 -0.00422 0.00000 0.00881 23 3 I 1S 0.00010 0.09224 -0.15719 0.27227 -0.21109 24 2S 0.00122 0.12305 -0.24993 0.43290 -0.35872 25 3PX -0.00049 -0.05275 0.02101 -0.02095 -0.04165 26 3PY 0.00028 0.03046 0.00331 0.02101 0.02405 27 3PZ 0.00010 0.01387 -0.00489 0.00847 0.02226 28 4PX -0.00094 0.00267 0.00493 -0.00820 -0.00855 29 4PY 0.00055 -0.00154 -0.00251 0.00493 0.00494 30 4PZ 0.00033 0.00126 0.00211 -0.00366 0.00881 31 4 I 1S 0.00010 0.09224 -0.15719 -0.27227 -0.21109 32 2S 0.00122 0.12305 -0.24993 -0.43290 -0.35872 33 3PX 0.00049 0.05275 -0.02101 -0.02095 0.04165 34 3PY 0.00028 0.03046 0.00331 -0.02101 0.02405 35 3PZ 0.00010 0.01387 -0.00489 -0.00847 0.02226 36 4PX 0.00094 -0.00267 -0.00493 -0.00820 0.00855 37 4PY 0.00055 -0.00154 -0.00251 -0.00493 0.00494 38 4PZ 0.00033 0.00126 0.00211 0.00366 0.00881 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42268 -0.42268 -0.37563 -0.30233 -0.30233 1 1 N 1S 0.00000 0.00000 -0.04095 0.00000 0.00000 2 2S 0.00000 0.00000 0.10886 0.00000 0.00000 3 2PX 0.41181 0.00000 0.00000 0.00000 -0.09212 4 2PY 0.00000 0.41181 0.00000 -0.09212 0.00000 5 2PZ 0.00000 0.00000 0.40703 0.00000 0.00000 6 3S 0.00000 0.00000 0.12526 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 0.00000 -0.06055 8 3PY 0.00000 0.32404 0.00000 -0.06055 0.00000 9 3PZ 0.00000 0.00000 0.32569 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02351 0.00000 0.00000 11 4D+1 -0.02419 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02419 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00786 0.00000 0.01667 0.00000 14 4D-2 -0.00786 0.00000 0.00000 0.00000 0.01667 15 2 I 1S 0.00000 -0.09248 0.01951 -0.00582 0.00000 16 2S 0.00000 -0.19934 0.04735 -0.00781 0.00000 17 3PX 0.11480 0.00000 0.00000 0.00000 0.38438 18 3PY 0.00000 -0.27967 0.13763 0.03760 0.00000 19 3PZ 0.00000 0.11343 0.15700 -0.25121 0.00000 20 4PX 0.07182 0.00000 0.00000 0.00000 0.34138 21 4PY 0.00000 -0.14654 0.09884 0.01058 0.00000 22 4PZ 0.00000 0.05019 0.13009 -0.20827 0.00000 23 3 I 1S -0.08009 0.04624 0.01951 0.00291 -0.00504 24 2S -0.17264 0.09967 0.04735 0.00391 -0.00677 25 3PX -0.18106 0.17081 0.11919 0.15016 0.12429 26 3PY 0.17081 0.01618 -0.06882 0.29768 0.15016 27 3PZ 0.09824 -0.05672 0.15700 0.12560 -0.21755 28 4PX -0.09195 0.09455 0.08559 0.14324 0.09328 29 4PY 0.09455 0.01723 -0.04942 0.25868 0.14324 30 4PZ 0.04347 -0.02510 0.13009 0.10414 -0.18037 31 4 I 1S 0.08009 0.04624 0.01951 0.00291 0.00504 32 2S 0.17264 0.09967 0.04735 0.00391 0.00677 33 3PX -0.18106 -0.17081 -0.11919 -0.15016 0.12429 34 3PY -0.17081 0.01618 -0.06882 0.29768 -0.15016 35 3PZ -0.09824 -0.05672 0.15700 0.12560 0.21755 36 4PX -0.09195 -0.09455 -0.08559 -0.14324 0.09328 37 4PY -0.09455 0.01723 -0.04942 0.25868 -0.14324 38 4PZ -0.04347 -0.02510 0.13009 0.10414 0.18037 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28097 -0.28097 -0.26773 -0.25778 -0.16912 1 1 N 1S 0.00000 0.00000 0.00000 -0.06024 -0.07331 2 2S 0.00000 0.00000 0.00000 0.14211 0.13915 3 2PX -0.05495 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05495 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30780 -0.38300 6 3S 0.00000 0.00000 0.00000 0.28414 0.52558 7 3PX -0.03468 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03468 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25550 -0.36529 10 4D 0 0.00000 0.00000 0.00000 -0.00434 0.01578 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 -0.00745 0.00000 -0.00867 -0.03131 16 2S 0.00000 -0.01640 0.00000 -0.00876 -0.07391 17 3PX 0.21459 0.00000 0.35316 0.00000 0.00000 18 3PY 0.00000 0.22813 0.00000 0.08950 0.27052 19 3PZ 0.00000 0.36784 0.00000 -0.28932 0.00031 20 4PX 0.19765 0.00000 0.31369 0.00000 0.00000 21 4PY 0.00000 0.19582 0.00000 0.06578 0.32828 22 4PZ 0.00000 0.32802 0.00000 -0.25931 -0.02092 23 3 I 1S -0.00645 0.00373 0.00000 -0.00867 -0.03131 24 2S -0.01420 0.00820 0.00000 -0.00876 -0.07391 25 3PX 0.22475 -0.00586 -0.17658 0.07751 0.23428 26 3PY -0.00586 0.21798 -0.30585 -0.04475 -0.13526 27 3PZ 0.31856 -0.18392 0.00000 -0.28932 0.00031 28 4PX 0.19628 0.00079 -0.15684 0.05697 0.28430 29 4PY 0.00079 0.19719 -0.27166 -0.03289 -0.16414 30 4PZ 0.28407 -0.16401 0.00000 -0.25931 -0.02092 31 4 I 1S 0.00645 0.00373 0.00000 -0.00867 -0.03131 32 2S 0.01420 0.00820 0.00000 -0.00876 -0.07391 33 3PX 0.22475 0.00586 -0.17658 -0.07751 -0.23428 34 3PY 0.00586 0.21798 0.30585 -0.04475 -0.13526 35 3PZ -0.31856 -0.18392 0.00000 -0.28932 0.00031 36 4PX 0.19628 -0.00079 -0.15684 -0.05697 -0.28430 37 4PY -0.00079 0.19719 0.27166 -0.03289 -0.16414 38 4PZ -0.28407 -0.16401 0.00000 -0.25931 -0.02092 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09080 -0.09080 0.34122 0.34672 0.34672 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.01018 0.00000 0.00000 3 2PX 0.00000 0.48958 0.00000 0.00000 -0.22062 4 2PY 0.48958 0.00000 0.00000 -0.22062 0.00000 5 2PZ 0.00000 0.00000 0.10046 0.00000 0.00000 6 3S 0.00000 0.00000 0.14313 0.00000 0.00000 7 3PX 0.00000 0.59880 0.00000 0.00000 0.37380 8 3PY 0.59880 0.00000 0.00000 0.37380 0.00000 9 3PZ 0.00000 0.00000 0.10318 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01367 0.00000 0.00000 11 4D+1 0.00000 -0.01273 0.00000 0.00000 -0.03103 12 4D-1 -0.01273 0.00000 0.00000 -0.03103 0.00000 13 4D+2 0.00803 0.00000 0.00000 -0.05430 0.00000 14 4D-2 0.00000 0.00803 0.00000 0.00000 -0.05430 15 2 I 1S -0.09753 0.00000 -0.01043 -0.07414 0.00000 16 2S -0.26094 0.00000 -0.01816 -0.20672 0.00000 17 3PX 0.00000 -0.04559 0.00000 0.00000 -0.01208 18 3PY 0.32286 0.00000 0.11016 -1.01190 0.00000 19 3PZ -0.12934 0.00000 0.74273 0.34610 0.00000 20 4PX 0.00000 -0.05265 0.00000 0.00000 0.12258 21 4PY 0.56201 0.00000 -0.07037 1.40146 0.00000 22 4PZ -0.20936 0.00000 -0.72696 -0.42715 0.00000 23 3 I 1S 0.04876 -0.08446 -0.01043 0.03707 -0.06421 24 2S 0.13047 -0.22598 -0.01816 0.10336 -0.17903 25 3PX -0.15954 0.23075 0.09540 0.43293 -0.76194 26 3PY 0.04652 -0.15954 -0.05508 -0.26204 0.43293 27 3PZ 0.06467 -0.11202 0.74273 -0.17305 0.29974 28 4PX -0.26615 0.40834 -0.06094 -0.55377 1.08174 29 4PY 0.10101 -0.26615 0.03519 0.44230 -0.55377 30 4PZ 0.10468 -0.18131 -0.72696 0.21358 -0.36993 31 4 I 1S 0.04876 0.08446 -0.01043 0.03707 0.06421 32 2S 0.13047 0.22598 -0.01816 0.10336 0.17903 33 3PX 0.15954 0.23075 -0.09540 -0.43293 -0.76194 34 3PY 0.04652 0.15954 -0.05508 -0.26204 -0.43293 35 3PZ 0.06467 0.11202 0.74273 -0.17305 -0.29974 36 4PX 0.26615 0.40834 0.06094 0.55377 1.08174 37 4PY 0.10101 0.26615 0.03519 0.44230 0.55377 38 4PZ 0.10468 0.18131 -0.72696 0.21358 0.36993 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36519 0.36519 0.36903 0.40341 0.40341 1 1 N 1S 0.00000 0.00000 0.00158 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21764 0.00000 0.00000 3 2PX 0.00000 -0.01557 0.00000 0.00000 -0.01656 4 2PY 0.01557 0.00000 0.00000 -0.01656 0.00000 5 2PZ 0.00000 0.00000 0.18574 0.00000 0.00000 6 3S 0.00000 0.00000 0.88455 0.00000 0.00000 7 3PX 0.00000 0.11903 0.00000 0.00000 -0.01397 8 3PY -0.11903 0.00000 0.00000 -0.01397 0.00000 9 3PZ 0.00000 0.00000 -0.21065 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04782 0.00000 0.00000 11 4D+1 0.00000 -0.00724 0.00000 0.00000 -0.00074 12 4D-1 0.00724 0.00000 0.00000 -0.00074 0.00000 13 4D+2 -0.00061 0.00000 0.00000 0.00340 0.00000 14 4D-2 0.00000 0.00061 0.00000 0.00000 0.00340 15 2 I 1S -0.03208 0.00000 -0.00395 -0.01336 0.00000 16 2S -0.05458 0.00000 -0.01412 -0.02679 0.00000 17 3PX 0.00000 1.08394 0.00000 0.00000 0.07523 18 3PY -0.04431 0.00000 -0.74246 -0.37617 0.00000 19 3PZ -0.07066 0.00000 0.09893 -1.04936 0.00000 20 4PX 0.00000 -1.06824 0.00000 0.00000 -0.01971 21 4PY 0.13745 0.00000 0.82197 0.44756 0.00000 22 4PZ 0.10015 0.00000 -0.16121 1.13355 0.00000 23 3 I 1S 0.01604 0.02778 -0.00395 0.00668 -0.01157 24 2S 0.02729 0.04727 -0.01412 0.01340 -0.02321 25 3PX -0.45018 0.30422 -0.64299 0.19546 -0.26332 26 3PY -0.82403 0.45018 0.37123 -0.03762 0.19546 27 3PZ 0.03533 0.06119 0.09893 0.52468 -0.90877 28 4PX 0.40305 -0.37015 0.71185 -0.20233 0.33074 29 4PY 0.83554 -0.40305 -0.41098 0.09711 -0.20233 30 4PZ -0.05007 -0.08673 -0.16121 -0.56678 0.98169 31 4 I 1S 0.01604 -0.02778 -0.00395 0.00668 0.01157 32 2S 0.02729 -0.04727 -0.01412 0.01340 0.02321 33 3PX 0.45018 0.30422 0.64299 -0.19546 -0.26332 34 3PY -0.82403 -0.45018 0.37123 -0.03762 -0.19546 35 3PZ 0.03533 -0.06119 0.09893 0.52468 0.90877 36 4PX -0.40305 -0.37015 -0.71185 0.20233 0.33074 37 4PY 0.83554 0.40305 -0.41098 0.09711 0.20233 38 4PZ -0.05007 0.08673 -0.16121 -0.56678 -0.98169 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44573 0.69016 0.78034 0.78034 0.99426 1 1 N 1S 0.00000 0.01931 0.00000 0.00000 0.06059 2 2S 0.00000 -0.19023 0.00000 0.00000 -1.72414 3 2PX 0.00000 0.00000 0.00000 -0.99983 0.00000 4 2PY 0.00000 0.00000 -0.99983 0.00000 0.00000 5 2PZ 0.00000 -0.97024 0.00000 0.00000 0.15707 6 3S 0.00000 0.21508 0.00000 0.00000 2.16204 7 3PX 0.00000 0.00000 0.00000 1.48763 0.00000 8 3PY 0.00000 0.00000 1.48763 0.00000 0.00000 9 3PZ 0.00000 1.18537 0.00000 0.00000 -0.33997 10 4D 0 0.00000 -0.01657 0.00000 0.00000 0.07788 11 4D+1 0.00000 0.00000 0.00000 0.05356 0.00000 12 4D-1 0.00000 0.00000 0.05356 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.08621 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.08621 0.00000 15 2 I 1S 0.00000 0.00875 -0.08048 0.00000 -0.08413 16 2S 0.00000 0.07089 -0.33297 0.00000 -0.20876 17 3PX -0.82186 0.00000 0.00000 -0.03936 0.00000 18 3PY 0.00000 -0.18632 0.37834 0.00000 0.22664 19 3PZ 0.00000 0.10159 -0.09873 0.00000 -0.03990 20 4PX 1.01950 0.00000 0.00000 -0.16441 0.00000 21 4PY 0.00000 0.06773 0.04378 0.00000 0.16783 22 4PZ 0.00000 -0.24466 -0.12455 0.00000 -0.05605 23 3 I 1S 0.00000 0.00875 0.04024 -0.06970 -0.08413 24 2S 0.00000 0.07089 0.16649 -0.28836 -0.20876 25 3PX 0.41093 -0.16136 -0.18087 0.27391 0.19628 26 3PY 0.71175 0.09316 0.06507 -0.18087 -0.11332 27 3PZ 0.00000 0.10159 0.04937 -0.08550 -0.03990 28 4PX -0.50975 0.05865 -0.09015 -0.00826 0.14534 29 4PY -0.88291 -0.03386 -0.11236 -0.09015 -0.08391 30 4PZ 0.00000 -0.24466 0.06227 -0.10786 -0.05605 31 4 I 1S 0.00000 0.00875 0.04024 0.06970 -0.08413 32 2S 0.00000 0.07089 0.16649 0.28836 -0.20876 33 3PX 0.41093 0.16136 0.18087 0.27391 -0.19628 34 3PY -0.71175 0.09316 0.06507 0.18087 -0.11332 35 3PZ 0.00000 0.10159 0.04937 0.08550 -0.03990 36 4PX -0.50975 -0.05865 0.09015 -0.00826 -0.14534 37 4PY 0.88291 -0.03386 -0.11236 0.09015 -0.08391 38 4PZ 0.00000 -0.24466 0.06227 0.10786 -0.05605 31 32 33 34 35 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.62996 1.62996 1.67665 1.70540 1.70540 1 1 N 1S 0.00000 0.00000 -0.00423 0.00000 0.00000 2 2S 0.00000 0.00000 0.19550 0.00000 0.00000 3 2PX -0.00632 0.00000 0.00000 0.00000 0.15462 4 2PY 0.00000 -0.00632 0.00000 0.15462 0.00000 5 2PZ 0.00000 0.00000 -0.00840 0.00000 0.00000 6 3S 0.00000 0.00000 -0.22340 0.00000 0.00000 7 3PX 0.04767 0.00000 0.00000 0.00000 -0.28301 8 3PY 0.00000 0.04767 0.00000 -0.28301 0.00000 9 3PZ 0.00000 0.00000 0.07026 0.00000 0.00000 10 4D 0 0.00000 0.00000 1.00233 0.00000 0.00000 11 4D+1 0.74985 0.00000 0.00000 0.00000 0.67043 12 4D-1 0.00000 0.74985 0.00000 0.67043 0.00000 13 4D+2 0.00000 -0.66644 0.00000 0.75985 0.00000 14 4D-2 -0.66644 0.00000 0.00000 0.00000 0.75985 15 2 I 1S 0.00000 -0.00685 0.01683 0.03081 0.00000 16 2S 0.00000 -0.02056 0.05220 0.11863 0.00000 17 3PX 0.00593 0.00000 0.00000 0.00000 0.01829 18 3PY 0.00000 0.04345 -0.13431 -0.28236 0.00000 19 3PZ 0.00000 -0.00961 0.04280 0.10066 0.00000 20 4PX 0.03782 0.00000 0.00000 0.00000 -0.00987 21 4PY 0.00000 -0.02549 0.05190 0.08200 0.00000 22 4PZ 0.00000 -0.05678 0.00518 -0.04543 0.00000 23 3 I 1S -0.00593 0.00342 0.01683 -0.01540 0.02668 24 2S -0.01781 0.01028 0.05220 -0.05931 0.10274 25 3PX 0.03407 -0.01625 -0.11632 0.13018 -0.20719 26 3PY -0.01625 0.01531 0.06716 -0.05687 0.13018 27 3PZ -0.00833 0.00481 0.04280 -0.05033 0.08717 28 4PX -0.00966 0.02741 0.04495 -0.03978 0.05903 29 4PY 0.02741 0.02199 -0.02595 0.01310 -0.03978 30 4PZ -0.04917 0.02839 0.00518 0.02272 -0.03935 31 4 I 1S 0.00593 0.00342 0.01683 -0.01540 -0.02668 32 2S 0.01781 0.01028 0.05220 -0.05931 -0.10274 33 3PX 0.03407 0.01625 0.11632 -0.13018 -0.20719 34 3PY 0.01625 0.01531 0.06716 -0.05687 -0.13018 35 3PZ 0.00833 0.00481 0.04280 -0.05033 -0.08717 36 4PX -0.00966 -0.02741 -0.04495 0.03978 0.05903 37 4PY -0.02741 0.02199 -0.02595 0.01310 0.03978 38 4PZ 0.04917 0.02839 0.00518 0.02272 0.03935 36 37 38 (A1)--V (E)--V (E)--V Eigenvalues -- 8.59290 10.07830 10.07830 1 1 N 1S 0.01072 0.00000 0.00000 2 2S 0.18397 0.00000 0.00000 3 2PX 0.00000 0.00000 0.02270 4 2PY 0.00000 0.02270 0.00000 5 2PZ 0.01323 0.00000 0.00000 6 3S -0.55498 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.30954 8 3PY 0.00000 -0.30954 0.00000 9 3PZ 0.04328 0.00000 0.00000 10 4D 0 -0.00335 0.00000 0.00000 11 4D+1 0.00000 0.00000 -0.00426 12 4D-1 0.00000 -0.00426 0.00000 13 4D+2 0.00000 0.00038 0.00000 14 4D-2 0.00000 0.00000 0.00038 15 2 I 1S -0.94522 -1.40799 0.00000 16 2S 0.94686 1.55124 0.00000 17 3PX 0.00000 0.00000 0.09740 18 3PY -0.04100 0.13451 0.00000 19 3PZ -0.01692 0.00402 0.00000 20 4PX 0.00000 0.00000 -0.16788 21 4PY -0.02978 -0.44616 0.00000 22 4PZ 0.06228 0.05787 0.00000 23 3 I 1S -0.94522 0.70400 -1.21936 24 2S 0.94686 -0.77562 1.34342 25 3PX -0.03551 -0.01607 0.12523 26 3PY 0.02050 0.10668 -0.01607 27 3PZ -0.01692 -0.00201 0.00348 28 4PX -0.02579 0.12050 -0.37659 29 4PY 0.01489 -0.23745 0.12050 30 4PZ 0.06228 -0.02893 0.05012 31 4 I 1S -0.94522 0.70400 1.21936 32 2S 0.94686 -0.77562 -1.34342 33 3PX 0.03551 0.01607 0.12523 34 3PY 0.02050 0.10668 0.01607 35 3PZ -0.01692 -0.00201 -0.00348 36 4PX 0.02579 -0.12050 -0.37659 37 4PY 0.01489 -0.23745 -0.12050 38 4PZ 0.06228 -0.02893 -0.05012 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08754 2 2S -0.16699 0.47805 3 2PX 0.00000 0.00000 0.39690 4 2PY 0.00000 0.00000 0.00000 0.39690 5 2PZ -0.04608 0.11913 0.00000 0.00000 0.53194 6 3S -0.33139 0.65210 0.00000 0.00000 0.20571 7 3PX 0.00000 0.00000 0.30247 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30247 0.00000 9 3PZ -0.02370 0.08144 0.00000 0.00000 0.43314 10 4D 0 0.00707 -0.01527 0.00000 0.00000 -0.02038 11 4D+1 0.00000 0.00000 -0.02416 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02416 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.01281 0.00000 14 4D-2 0.00000 0.00000 -0.01281 0.00000 0.00000 15 2 I 1S 0.01257 -0.03050 0.00000 0.00855 -0.00342 16 2S 0.03423 -0.07280 0.00000 -0.02925 0.01445 17 3PX 0.00000 0.00000 0.00422 0.00000 0.00000 18 3PY 0.01050 -0.01474 0.00000 -0.27106 0.17617 19 3PZ 0.01199 -0.02656 0.00000 0.10186 -0.05235 20 4PX 0.00000 0.00000 -0.02537 0.00000 0.00000 21 4PY -0.01712 0.03770 0.00000 -0.14707 0.12049 22 4PZ 0.01878 -0.04009 0.00000 0.04255 -0.05391 23 3 I 1S 0.01257 -0.03050 0.00741 -0.00428 -0.00342 24 2S 0.03423 -0.07280 -0.02533 0.01462 0.01445 25 3PX 0.00909 -0.01277 -0.20224 0.11920 0.15257 26 3PY -0.00525 0.00737 0.11920 -0.06460 -0.08809 27 3PZ 0.01199 -0.02656 0.08821 -0.05093 -0.05235 28 4PX -0.01483 0.03265 -0.11665 0.05270 0.10434 29 4PY 0.00856 -0.01885 0.05270 -0.05580 -0.06024 30 4PZ 0.01878 -0.04009 0.03685 -0.02128 -0.05391 31 4 I 1S 0.01257 -0.03050 -0.00741 -0.00428 -0.00342 32 2S 0.03423 -0.07280 0.02533 0.01462 0.01445 33 3PX -0.00909 0.01277 -0.20224 -0.11920 -0.15257 34 3PY -0.00525 0.00737 -0.11920 -0.06460 -0.08809 35 3PZ 0.01199 -0.02656 -0.08821 -0.05093 -0.05235 36 4PX 0.01483 -0.03265 -0.11665 -0.05270 -0.10434 37 4PY 0.00856 -0.01885 -0.05270 -0.05580 -0.06024 38 4PZ 0.01878 -0.04009 -0.03685 -0.02128 -0.05391 6 7 8 9 10 6 3S 0.91778 7 3PX 0.00000 0.23199 8 3PY 0.00000 0.00000 0.23199 9 3PZ 0.14715 0.00000 0.00000 0.35351 10 4D 0 -0.01992 0.00000 0.00000 -0.01606 0.00135 11 4D+1 0.00000 -0.01822 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 -0.01822 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00908 0.00000 0.00000 14 4D-2 0.00000 -0.00908 0.00000 0.00000 0.00000 15 2 I 1S -0.06477 0.00000 -0.00950 0.00103 -0.00126 16 2S -0.13551 0.00000 -0.04886 0.01892 -0.00221 17 3PX 0.00000 0.01538 0.00000 0.00000 0.00000 18 3PY -0.00806 0.00000 -0.20680 0.14554 -0.00577 19 3PZ -0.09561 0.00000 0.07995 -0.04822 -0.00528 20 4PX 0.00000 -0.00845 0.00000 0.00000 0.00000 21 4PY 0.05796 0.00000 -0.11156 0.09783 -0.00522 22 4PZ -0.10717 0.00000 0.03433 -0.04820 -0.00394 23 3 I 1S -0.06477 -0.00823 0.00475 0.00103 -0.00126 24 2S -0.13551 -0.04232 0.02443 0.01892 -0.00221 25 3PX -0.00698 -0.15126 0.09621 0.12604 -0.00500 26 3PY 0.00403 0.09621 -0.04017 -0.07277 0.00288 27 3PZ -0.09561 0.06924 -0.03997 -0.04822 -0.00528 28 4PX 0.05020 -0.08578 0.04465 0.08472 -0.00452 29 4PY -0.02898 0.04465 -0.03423 -0.04891 0.00261 30 4PZ -0.10717 0.02973 -0.01717 -0.04820 -0.00394 31 4 I 1S -0.06477 0.00823 0.00475 0.00103 -0.00126 32 2S -0.13551 0.04232 0.02443 0.01892 -0.00221 33 3PX 0.00698 -0.15126 -0.09621 -0.12604 0.00500 34 3PY 0.00403 -0.09621 -0.04017 -0.07277 0.00288 35 3PZ -0.09561 -0.06924 -0.03997 -0.04822 -0.00528 36 4PX -0.05020 -0.08578 -0.04465 -0.08472 0.00452 37 4PY -0.02898 -0.04465 -0.03423 -0.04891 0.00261 38 4PZ -0.10717 -0.02973 -0.01717 -0.04820 -0.00394 11 12 13 14 15 11 4D+1 0.00177 12 4D-1 0.00000 0.00177 13 4D+2 0.00000 0.00072 0.00095 14 4D-2 0.00072 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 -0.00345 -0.00488 0.00000 0.32201 16 2S 0.00000 -0.00307 -0.00695 0.00000 0.52765 17 3PX -0.00219 0.00000 0.00000 0.01358 0.00000 18 3PY 0.00000 0.01970 0.00933 0.00000 0.03998 19 3PZ 0.00000 0.00404 -0.00544 0.00000 -0.01309 20 4PX 0.00001 0.00000 0.00000 0.01288 0.00000 21 4PY 0.00000 0.01203 0.00548 0.00000 0.02457 22 4PZ 0.00000 0.00633 -0.00328 0.00000 -0.00832 23 3 I 1S -0.00299 0.00173 0.00244 -0.00423 -0.00044 24 2S -0.00266 0.00153 0.00348 -0.00602 0.00039 25 3PX 0.01422 -0.00948 0.00184 0.01039 -0.00888 26 3PY -0.00948 0.00328 0.01251 0.00184 -0.01407 27 3PZ 0.00350 -0.00202 0.00272 -0.00471 0.01300 28 4PX 0.00903 -0.00521 0.00321 0.00733 -0.00961 29 4PY -0.00521 0.00302 0.01103 0.00321 -0.01444 30 4PZ 0.00548 -0.00317 0.00164 -0.00284 0.01329 31 4 I 1S 0.00299 0.00173 0.00244 0.00423 -0.00044 32 2S 0.00266 0.00153 0.00348 0.00602 0.00039 33 3PX 0.01422 0.00948 -0.00184 0.01039 0.00888 34 3PY 0.00948 0.00328 0.01251 -0.00184 -0.01407 35 3PZ -0.00350 -0.00202 0.00272 0.00471 0.01300 36 4PX 0.00903 0.00521 -0.00321 0.00733 0.00961 37 4PY 0.00521 0.00302 0.01103 -0.00321 -0.01444 38 4PZ -0.00548 -0.00317 0.00164 0.00284 0.01329 16 17 18 19 20 16 2S 0.87215 17 3PX 0.00000 0.66387 18 3PY 0.10135 0.00000 0.33149 19 3PZ -0.03621 0.00000 0.07245 0.64084 20 4PX 0.00000 0.58533 0.00000 0.00000 0.51832 21 4PY 0.05684 0.00000 0.21239 0.09790 0.00000 22 4PZ -0.02088 0.00000 0.09460 0.54859 0.00000 23 3 I 1S 0.00039 -0.01662 -0.00066 0.01300 -0.01731 24 2S 0.00235 -0.03757 -0.00420 0.02917 -0.03474 25 3PX -0.02242 0.02507 -0.03120 -0.05134 0.03690 26 3PY -0.03043 -0.06324 0.07959 0.02074 -0.06713 27 3PZ 0.02917 -0.00771 -0.05483 0.00671 -0.00849 28 4PX -0.02114 0.02380 -0.00783 -0.05623 0.02966 29 4PY -0.02791 -0.05957 0.08017 0.02266 -0.05874 30 4PZ 0.02672 -0.00687 -0.06471 0.01269 -0.00461 31 4 I 1S 0.00039 0.01662 -0.00066 0.01300 0.01731 32 2S 0.00235 0.03757 -0.00420 0.02917 0.03474 33 3PX 0.02242 0.02507 0.03120 0.05134 0.03690 34 3PY -0.03043 0.06324 0.07959 0.02074 0.06713 35 3PZ 0.02917 0.00771 -0.05483 0.00671 0.00849 36 4PX 0.02114 0.02380 0.00783 0.05623 0.02966 37 4PY -0.02791 0.05957 0.08017 0.02266 0.05874 38 4PZ 0.02672 0.00687 -0.06471 0.01269 0.00461 21 22 23 24 25 21 4PY 0.14851 22 4PZ 0.10088 0.47551 23 3 I 1S -0.00111 0.01329 0.32201 24 2S -0.00435 0.02672 0.52765 0.87215 25 3PX -0.01539 -0.05948 0.03462 0.08777 0.41459 26 3PY 0.06708 0.02640 -0.01999 -0.05067 0.14393 27 3PZ -0.06003 0.01269 -0.01309 -0.03621 0.06274 28 4PX 0.00012 -0.05712 0.02128 0.04922 0.30563 29 4PY 0.06351 0.02765 -0.01228 -0.02842 0.16149 30 4PZ -0.06329 0.01497 -0.00832 -0.02088 0.08193 31 4 I 1S -0.00111 0.01329 -0.00044 0.00039 0.00774 32 2S -0.00435 0.02672 0.00039 0.00235 0.01514 33 3PX 0.01539 0.05948 -0.00774 -0.01514 0.10686 34 3PY 0.06708 0.02640 0.01473 0.03464 -0.01602 35 3PZ -0.06003 0.01269 0.01300 0.02917 -0.04363 36 4PX -0.00012 0.05712 -0.00770 -0.01360 0.09526 37 4PY 0.06351 0.02765 0.01554 0.03226 -0.03343 38 4PZ -0.06329 0.01497 0.01329 0.02672 -0.05261 26 27 28 29 30 26 3PY 0.58078 27 3PZ -0.03622 0.64084 28 4PX 0.16149 0.08479 0.24097 29 4PY 0.49210 -0.04895 0.16013 0.42587 30 4PZ -0.04730 0.54859 0.08736 -0.05044 0.47551 31 4 I 1S 0.01473 0.01300 0.00770 0.01554 0.01329 32 2S 0.03464 0.02917 0.01360 0.03226 0.02672 33 3PX 0.01602 0.04363 0.09526 0.03343 0.05261 34 3PY -0.00220 0.03409 -0.01831 0.00871 0.03831 35 3PZ 0.03409 0.00671 -0.04774 0.03737 0.01269 36 4PX 0.01831 0.04774 0.08043 0.02943 0.05250 37 4PY 0.00871 0.03737 -0.02943 0.01274 0.03564 38 4PZ 0.03831 0.01269 -0.05250 0.03564 0.01497 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52765 0.87215 33 3PX -0.03462 -0.08777 0.41459 34 3PY -0.01999 -0.05067 -0.14393 0.58078 35 3PZ -0.01309 -0.03621 -0.06274 -0.03622 0.64084 36 4PX -0.02128 -0.04922 0.30563 -0.16149 -0.08479 37 4PY -0.01228 -0.02842 -0.16149 0.49210 -0.04895 38 4PZ -0.00832 -0.02088 -0.08193 -0.04730 0.54859 36 37 38 36 4PX 0.24097 37 4PY -0.16013 0.42587 38 4PZ -0.08736 -0.05044 0.47551 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08754 2 2S -0.03711 0.47805 3 2PX 0.00000 0.00000 0.39690 4 2PY 0.00000 0.00000 0.00000 0.39690 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53194 6 3S -0.05696 0.50571 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15707 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15707 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22493 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 0.02399 0.00592 19 3PZ 0.00002 -0.00061 0.00000 0.00342 -0.00020 20 4PX 0.00000 0.00000 -0.00145 0.00000 0.00000 21 4PY 0.00077 -0.00966 0.00000 0.01584 0.00647 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 -0.00668 -0.00156 -0.00052 -0.00033 25 3PX -0.00005 0.00078 0.01268 0.00533 0.00444 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00257 0.00086 -0.00020 28 4PX 0.00057 -0.00725 0.00775 0.00377 0.00486 29 4PY 0.00019 -0.00242 0.00377 -0.00090 0.00162 30 4PZ 0.00027 -0.00335 0.00171 0.00057 -0.00215 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 0.00444 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00257 0.00086 -0.00020 36 4PX 0.00057 -0.00725 0.00775 0.00377 0.00486 37 4PY 0.00019 -0.00242 0.00377 -0.00090 0.00162 38 4PZ 0.00027 -0.00335 0.00171 0.00057 -0.00215 6 7 8 9 10 6 3S 0.91778 7 3PX 0.00000 0.23199 8 3PY 0.00000 0.00000 0.23199 9 3PZ 0.00000 0.00000 0.00000 0.35351 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 -0.03223 0.00000 -0.01624 -0.00205 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00169 0.00000 0.06885 0.02129 -0.00020 19 3PZ -0.00654 0.00000 0.01169 -0.00331 0.00017 20 4PX 0.00000 -0.00219 0.00000 0.00000 0.00000 21 4PY -0.02719 0.00000 0.03381 0.01792 -0.00002 22 4PZ -0.01637 0.00000 0.00629 -0.00964 0.00013 23 3 I 1S -0.00783 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03223 -0.01218 -0.00406 -0.00205 0.00004 25 3PX 0.00127 0.03337 0.01871 0.01596 -0.00015 26 3PY 0.00042 0.01871 -0.00016 0.00532 -0.00005 27 3PZ -0.00654 0.00877 0.00292 -0.00331 0.00017 28 4PX -0.02039 0.01393 0.01088 0.01344 -0.00002 29 4PY -0.00680 0.01088 -0.00407 0.00448 -0.00001 30 4PZ -0.01637 0.00472 0.00157 -0.00964 0.00013 31 4 I 1S -0.00783 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03223 -0.01218 -0.00406 -0.00205 0.00004 33 3PX 0.00127 0.03337 0.01871 0.01596 -0.00015 34 3PY 0.00042 0.01871 -0.00016 0.00532 -0.00005 35 3PZ -0.00654 0.00877 0.00292 -0.00331 0.00017 36 4PX -0.02039 0.01393 0.01088 0.01344 -0.00002 37 4PY -0.00680 0.01088 -0.00407 0.00448 -0.00001 38 4PZ -0.01637 0.00472 0.00157 -0.00964 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 0.42729 17 3PX 0.00003 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 0.87215 17 3PX 0.00000 0.66387 18 3PY 0.00000 0.00000 0.33149 19 3PZ 0.00000 0.00000 0.00000 0.64084 20 4PX 0.00000 0.42412 0.00000 0.00000 0.51832 21 4PY 0.00000 0.00000 0.15390 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39750 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 -0.00279 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00073 -0.00031 -0.00062 0.00000 -0.00409 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 -0.00388 -0.00363 -0.00691 0.00000 -0.01086 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 -0.00279 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00073 -0.00031 -0.00062 0.00000 -0.00409 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 -0.00388 -0.00363 -0.00691 0.00000 -0.01086 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14851 22 4PZ 0.00000 0.47551 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42729 0.87215 25 3PX -0.00094 0.00000 0.00000 0.00000 0.41459 26 3PY -0.00578 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00002 0.00000 0.00000 0.00000 0.22145 29 4PY -0.01477 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 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00094 0.00000 -0.00002 -0.00042 -0.00114 34 3PY -0.00578 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00002 0.00000 -0.00056 -0.00218 -0.01156 37 4PY -0.01477 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 0.58078 27 3PZ 0.00000 0.64084 28 4PX 0.00000 0.00000 0.24097 29 4PY 0.35656 0.00000 0.00000 0.42587 30 4PZ 0.00000 0.39750 0.00000 0.00000 0.47551 31 4 I 1S 0.00000 0.00000 -0.00056 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00218 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01156 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 -0.02729 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00112 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42729 0.87215 33 3PX 0.00000 0.00000 0.41459 34 3PY 0.00000 0.00000 0.00000 0.58078 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64084 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35656 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39750 36 37 38 36 4PX 0.24097 37 4PY 0.00000 0.42587 38 4PZ 0.00000 0.00000 0.47551 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88697 3 2PX 0.61751 4 2PY 0.61751 5 2PZ 0.78613 6 3S 1.10114 7 3PX 0.54140 8 3PY 0.54140 9 3PZ 0.65083 10 4D 0 0.00176 11 4D+1 0.00514 12 4D-1 0.00514 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23571 17 3PX 1.08052 18 3PY 0.59393 19 3PZ 1.04375 20 4PX 0.90046 21 4PY 0.29931 22 4PZ 0.85394 23 3 I 1S 0.73787 24 2S 1.23571 25 3PX 0.71557 26 3PY 0.95887 27 3PZ 1.04375 28 4PX 0.44960 29 4PY 0.75017 30 4PZ 0.85394 31 4 I 1S 0.73787 32 2S 1.23571 33 3PX 0.71557 34 3PY 0.95887 35 3PZ 1.04375 36 4PX 0.44960 37 4PY 0.75017 38 4PZ 0.85394 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534824 0.076241 0.076241 0.076241 2 I 0.076241 6.778317 -0.054537 -0.054537 3 I 0.076241 -0.054537 6.778317 -0.054537 4 I 0.076241 -0.054537 -0.054537 6.778317 Mulliken charges: 1 1 N -0.763547 2 I 0.254516 3 I 0.254516 4 I 0.254516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763547 2 I 0.254516 3 I 0.254516 4 I 0.254516 APT charges: 1 1 N 0.637544 2 I -0.212556 3 I -0.212525 4 I -0.212525 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637544 2 I -0.212556 3 I -0.212525 4 I -0.212525 Electronic spatial extent (au): = 476.4837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3087 Tot= 1.3087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5774 YY= -61.5774 ZZ= -68.4381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2869 YY= 2.2869 ZZ= -4.5738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0262 ZZZ= -7.7715 XYY= 0.0000 XXY= -17.0262 XXZ= -7.7286 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7286 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.1008 YYYY= -805.1008 ZZZZ= -131.6185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0072 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3669 XXZZ= -171.6028 YYZZ= -171.6028 XXYZ= 10.0072 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.723752221744D+01 E-N=-3.074006843933D+02 KE= 6.374247362114D+01 Symmetry A' KE= 5.774064961153D+01 Symmetry A" KE= 6.001824009615D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470977 22.065463 2 (A1)--O -0.877520 1.502923 3 (E)--O -0.700714 0.419772 4 (E)--O -0.700714 0.419772 5 (A1)--O -0.635158 0.892820 6 (E)--O -0.422679 0.988497 7 (E)--O -0.422679 0.988497 8 (A1)--O -0.375627 0.986244 9 (E)--O -0.302328 0.505162 10 (E)--O -0.302328 0.505162 11 (E)--O -0.280974 0.532620 12 (E)--O -0.280974 0.532620 13 (A2)--O -0.267733 0.554862 14 (A1)--O -0.257781 0.976825 15 (A1)--V -0.169122 1.206062 16 (E)--V -0.090798 1.376825 17 (E)--V -0.090798 1.376825 18 (A1)--V 0.341223 0.849697 19 (E)--V 0.346718 0.936003 20 (E)--V 0.346718 0.936003 21 (E)--V 0.365193 0.855100 22 (E)--V 0.365193 0.855100 23 (A1)--V 0.369033 0.971164 24 (E)--V 0.403414 0.867169 25 (E)--V 0.403414 0.867169 26 (A2)--V 0.445732 0.886948 27 (A1)--V 0.690160 2.727238 28 (E)--V 0.780340 2.861112 29 (E)--V 0.780340 2.861112 30 (A1)--V 0.994258 3.097697 31 (E)--V 1.629957 2.816432 32 (E)--V 1.629957 2.816432 33 (A1)--V 1.676646 2.862775 34 (E)--V 1.705405 2.961189 35 (E)--V 1.705405 2.961189 36 (A1)--V 8.592901 2.420685 37 (E)--V 10.078301 2.656953 38 (E)--V 10.078301 2.656953 Total kinetic energy from orbitals= 6.374247362114D+01 Exact polarizability: 96.444 0.000 96.445 0.000 -0.001 13.132 Approx polarizability: 154.993 0.000 154.993 0.000 0.000 26.502 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 --- -12.3681 -12.3617 -5.5218 -0.0040 0.0194 0.0722 Low frequencies --- 100.9103 100.9110 147.2078 Diagonal vibrational polarizability: 12.6184251 12.6210752 1.3390382 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 -- 100.9103 100.9110 147.2078 Red. masses -- 115.8938 115.8943 103.2385 Frc consts -- 0.6953 0.6953 1.3181 IR Inten -- 1.0260 1.0254 0.8949 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 -- 356.2907 466.0154 466.0159 Red. masses -- 14.8472 14.7161 14.7161 Frc consts -- 1.1105 1.8830 1.8830 IR Inten -- 1.0742 79.9481 79.9821 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 -- 2954.267432954.267435864.41730 X -0.09646 0.99534 0.00000 Y 0.99534 0.09646 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) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61089 0.61089 0.30774 Zero-point vibrational energy 9793.5 (Joules/Mol) 2.34071 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.19 145.19 211.80 512.62 670.49 (Kelvin) 670.49 Zero-point correction= 0.003730 (Hartree/Particle) Thermal correction to Energy= 0.009532 Thermal correction to Enthalpy= 0.010476 Thermal correction to Gibbs Free Energy= -0.030456 Sum of electronic and zero-point Energies= -88.804858 Sum of electronic and thermal Energies= -88.799056 Sum of electronic and thermal Enthalpies= -88.798112 Sum of electronic and thermal Free Energies= -88.839044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.981 15.977 86.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.121 Vibrational 4.204 10.016 12.217 Vibration 1 0.604 1.948 3.437 Vibration 2 0.604 1.948 3.437 Vibration 3 0.617 1.906 2.708 Vibration 4 0.732 1.562 1.138 Vibration 5 0.823 1.325 0.749 Vibration 6 0.823 1.325 0.749 Q Log10(Q) Ln(Q) Total Bot 0.102004D+15 14.008617 32.256033 Total V=0 0.530112D+16 15.724368 36.206695 Vib (Bot) 0.387674D+00 -0.411533 -0.947591 Vib (Bot) 1 0.203341D+01 0.308224 0.709712 Vib (Bot) 2 0.203339D+01 0.308221 0.709704 Vib (Bot) 3 0.137853D+01 0.139417 0.321020 Vib (Bot) 4 0.515707D+00 -0.287597 -0.662216 Vib (Bot) 5 0.363162D+00 -0.439899 -1.012905 Vib (Bot) 6 0.363162D+00 -0.439900 -1.012906 Vib (V=0) 0.201473D+02 1.304218 3.003072 Vib (V=0) 1 0.259398D+01 0.413966 0.953192 Vib (V=0) 2 0.259396D+01 0.413964 0.953186 Vib (V=0) 3 0.196641D+01 0.293674 0.676209 Vib (V=0) 4 0.121830D+01 0.085754 0.197456 Vib (V=0) 5 0.111797D+01 0.048430 0.111515 Vib (V=0) 6 0.111797D+01 0.048430 0.111514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853665D+06 5.931287 13.657294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000044964 2 53 0.000000000 -0.000107370 -0.000014988 3 53 -0.000092985 0.000053685 -0.000014988 4 53 0.000092985 0.000053685 -0.000014988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107370 RMS 0.000055738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.10886 Y1 0.00000 0.10886 Z1 0.00000 0.00001 0.06330 X2 -0.01572 0.00000 0.00000 0.01872 Y2 0.00000 -0.05685 0.01610 0.00000 0.08583 Z2 0.00000 0.02396 -0.02110 0.00000 -0.01790 X3 -0.04657 0.01781 0.01395 -0.00150 0.01076 Y3 0.01780 -0.02600 -0.00805 0.01176 -0.01450 Z3 0.02075 -0.01198 -0.02110 -0.00298 0.00090 X4 -0.04657 -0.01781 -0.01395 -0.00150 -0.01076 Y4 -0.01780 -0.02600 -0.00805 -0.01176 -0.01450 Z4 -0.02075 -0.01198 -0.02110 0.00298 0.00090 Z2 X3 Y3 Z3 X4 Z2 0.01181 X3 -0.00071 0.06905 Y3 -0.00303 -0.02906 0.03550 Z3 0.00464 -0.01550 0.00895 0.01181 X4 0.00071 -0.02100 -0.00050 -0.00227 0.06905 Y4 -0.00303 0.00050 0.00500 0.00213 0.02906 Z4 0.00464 0.00227 0.00213 0.00464 0.01550 Y4 Z4 Y4 0.03550 Z4 0.00895 0.01181 ITU= 0 Eigenvalues --- 0.04467 0.04467 0.06512 0.13824 0.16948 Eigenvalues --- 0.16948 Angle between quadratic step and forces= 19.42 degrees. ClnCor: largest displacement from symmetrization is 7.04D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22409 0.00004 0.00000 0.00117 0.00117 1.22526 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92483 -0.00011 0.00000 -0.00111 -0.00111 3.92371 Z2 -0.05389 -0.00001 0.00000 -0.00039 -0.00039 -0.05428 X3 3.39900 -0.00009 0.00000 -0.00096 -0.00096 3.39803 Y3 -1.96241 0.00005 0.00000 0.00056 0.00056 -1.96186 Z3 -0.05389 -0.00001 0.00000 -0.00039 -0.00039 -0.05428 X4 -3.39900 0.00009 0.00000 0.00096 0.00096 -3.39803 Y4 -1.96241 0.00005 0.00000 0.00056 0.00056 -1.96186 Z4 -0.05389 -0.00001 0.00000 -0.00039 -0.00039 -0.05428 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-2.144619D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-001|Freq|RB3LYP|Gen|I3N1|KI514|17-May-2 019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read pop=full ||NI3 freq||0,1|N,0.,0.,0.64775834|I,0.0000000001,2.076928,-0.02851766 |I,1.7986724098,-1.0384640001,-0.02851766|I,-1.7986724099,-1.038463999 9,-0.02851766||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8085884|RMSD =3.119e-010|RMSF=5.574e-005|ZeroPoint=0.0037302|Thermal=0.009532|Dipol e=0.,0.,-0.514869|DipoleDeriv=1.02585,0.,0.,0.,1.0260817,-0.0000341,0. ,-0.0002023,-0.1393011,0.074257,0.,0.,0.,-0.7583265,0.1570689,0.,0.309 9464,0.0464007,-0.550117,0.3604834,0.1360145,0.3605588,-0.1338832,-0.0 785259,0.2683827,-0.1549226,0.0464255,-0.550117,-0.3604834,-0.1360145, -0.3605588,-0.1338832,-0.0785259,-0.2683827,-0.1549226,0.0464255|Polar =96.4440673,0.,96.4446603,0.,-0.0014016,13.1319374|PG=C03V [C3(N1),3SG V(I1)]|NImag=0||0.10885835,0.,0.10885858,0.,0.00000719,0.06329834,-0.0 1572212,0.,0.,0.01871830,0.,-0.05684506,0.01610423,0.,0.08583360,0.,0. 02396238,-0.02109505,0.,-0.01790073,0.01181338,-0.04656622,0.01780564, 0.01394749,-0.00149624,0.01076108,-0.00071252,0.06905478,0.01780446,-0 .02600481,-0.00805391,0.01175539,-0.01449613,-0.00303041,-0.02906178,0 .03549712,0.02075200,-0.01198299,-0.02109835,-0.00298067,0.00089814,0. 00464083,-0.01550248,0.00895036,0.01181338,-0.04656622,-0.01780564,-0. 01394749,-0.00149624,-0.01076108,0.00071252,-0.02099607,-0.00049716,-0 .00226815,0.06905478,-0.01780446,-0.02600481,-0.00805391,-0.01175539,- 0.01449613,-0.00303041,0.00049716,0.00500371,0.00213226,0.02906178,0.0 3549712,-0.02075200,-0.01198299,-0.02109835,0.00298067,0.00089814,0.00 464083,0.00226815,0.00213226,0.00464083,0.01550248,0.00895036,0.011813 38||0.,0.,-0.00004496,0.,0.00010737,0.00001499,0.00009299,-0.00005368, 0.00001499,-0.00009299,-0.00005368,0.00001499|||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 15:31:45 2019.